Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:28:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Bi.save/ file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 25 7 2867 722 113 Max 66 26 8 2870 742 120 Sum 2335 931 271 103249 26341 4181 bravais-lattice index = 14 lattice parameter (alat) = 8.5732 a.u. unit-cell volume = 625.4665 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.573195 celldm(2)= 1.000000 celldm(3)= 1.146160 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 1.146160 ) 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 0.872479 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5730800 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5730800 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5730800 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5730800 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5730800 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5730800 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5730800 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5730800 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5730800 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5730800 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5730800 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5730800 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 324 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0125000 0.0072169 -0.0000000), wk = 0.0030864 k( 3) = ( 0.0250000 0.0144338 -0.0000000), wk = 0.0030864 k( 4) = ( 0.0375000 0.0216506 -0.0000000), wk = 0.0030864 k( 5) = ( 0.0500000 0.0288675 -0.0000000), wk = 0.0030864 k( 6) = ( 0.0625000 0.0360844 -0.0000000), wk = 0.0030864 k( 7) = ( 0.0750000 0.0433013 -0.0000000), wk = 0.0030864 k( 8) = ( 0.0875000 0.0505181 -0.0000000), wk = 0.0030864 k( 9) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0030864 k( 10) = ( 0.1125000 0.0649519 -0.0000000), wk = 0.0030864 k( 11) = ( 0.1250000 0.0721688 -0.0000000), wk = 0.0030864 k( 12) = ( 0.1375000 0.0793857 -0.0000000), wk = 0.0030864 k( 13) = ( 0.1500000 0.0866025 -0.0000000), wk = 0.0030864 k( 14) = ( 0.1625000 0.0938194 -0.0000000), wk = 0.0030864 k( 15) = ( 0.1750000 0.1010363 -0.0000000), wk = 0.0030864 k( 16) = ( 0.1875000 0.1082532 -0.0000000), wk = 0.0030864 k( 17) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0030864 k( 18) = ( 0.2125000 0.1226869 -0.0000000), wk = 0.0030864 k( 19) = ( 0.2250000 0.1299038 -0.0000000), wk = 0.0030864 k( 20) = ( 0.2375000 0.1371207 -0.0000000), wk = 0.0030864 k( 21) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0030864 k( 22) = ( 0.2625000 0.1515544 -0.0000000), wk = 0.0030864 k( 23) = ( 0.2750000 0.1587713 -0.0000000), wk = 0.0030864 k( 24) = ( 0.2875000 0.1659882 -0.0000000), wk = 0.0030864 k( 25) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0030864 k( 26) = ( 0.3125000 0.1804220 -0.0000000), wk = 0.0030864 k( 27) = ( 0.3250000 0.1876388 -0.0000000), wk = 0.0030864 k( 28) = ( 0.3375000 0.1948557 -0.0000000), wk = 0.0030864 k( 29) = ( 0.3500000 0.2020726 -0.0000000), wk = 0.0030864 k( 30) = ( 0.3625000 0.2092895 -0.0000000), wk = 0.0030864 k( 31) = ( 0.3750000 0.2165064 -0.0000000), wk = 0.0030864 k( 32) = ( 0.3875000 0.2237232 -0.0000000), wk = 0.0030864 k( 33) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0030864 k( 34) = ( 0.4125000 0.2381570 -0.0000000), wk = 0.0030864 k( 35) = ( 0.4250000 0.2453739 -0.0000000), wk = 0.0030864 k( 36) = ( 0.4375000 0.2525907 -0.0000000), wk = 0.0030864 k( 37) = ( 0.4500000 0.2598076 -0.0000000), wk = 0.0030864 k( 38) = ( 0.4625000 0.2670245 -0.0000000), wk = 0.0030864 k( 39) = ( 0.4750000 0.2742414 -0.0000000), wk = 0.0030864 k( 40) = ( 0.4875000 0.2814583 -0.0000000), wk = 0.0030864 k( 41) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030864 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030864 k( 43) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0030864 k( 44) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0030864 k( 45) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0030864 k( 46) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0030864 k( 47) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0030864 k( 48) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0030864 k( 49) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0030864 k( 50) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0030864 k( 51) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0030864 k( 52) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0030864 k( 53) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0030864 k( 54) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0030864 k( 55) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0030864 k( 56) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0030864 k( 57) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0030864 k( 58) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0030864 k( 59) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0030864 k( 60) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0030864 k( 61) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0030864 k( 62) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0030864 k( 63) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0030864 k( 64) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0030864 k( 65) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0030864 k( 66) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 68) = ( 0.3262411 0.5650662 -0.0000000), wk = 0.0030864 k( 69) = ( 0.3191489 0.5527822 -0.0000000), wk = 0.0030864 k( 70) = ( 0.3120567 0.5404981 -0.0000000), wk = 0.0030864 k( 71) = ( 0.3049645 0.5282141 -0.0000000), wk = 0.0030864 k( 72) = ( 0.2978723 0.5159300 -0.0000000), wk = 0.0030864 k( 73) = ( 0.2907801 0.5036460 -0.0000000), wk = 0.0030864 k( 74) = ( 0.2836879 0.4913619 -0.0000000), wk = 0.0030864 k( 75) = ( 0.2765957 0.4790779 -0.0000000), wk = 0.0030864 k( 76) = ( 0.2695035 0.4667938 -0.0000000), wk = 0.0030864 k( 77) = ( 0.2624113 0.4545098 -0.0000000), wk = 0.0030864 k( 78) = ( 0.2553191 0.4422257 -0.0000000), wk = 0.0030864 k( 79) = ( 0.2482270 0.4299417 -0.0000000), wk = 0.0030864 k( 80) = ( 0.2411348 0.4176576 -0.0000000), wk = 0.0030864 k( 81) = ( 0.2340425 0.4053736 -0.0000000), wk = 0.0030864 k( 82) = ( 0.2269503 0.3930895 -0.0000000), wk = 0.0030864 k( 83) = ( 0.2198582 0.3808055 -0.0000000), wk = 0.0030864 k( 84) = ( 0.2127660 0.3685215 -0.0000000), wk = 0.0030864 k( 85) = ( 0.2056738 0.3562374 -0.0000000), wk = 0.0030864 k( 86) = ( 0.1985816 0.3439534 -0.0000000), wk = 0.0030864 k( 87) = ( 0.1914894 0.3316693 -0.0000000), wk = 0.0030864 k( 88) = ( 0.1843972 0.3193852 -0.0000000), wk = 0.0030864 k( 89) = ( 0.1773050 0.3071012 -0.0000000), wk = 0.0030864 k( 90) = ( 0.1702128 0.2948172 -0.0000000), wk = 0.0030864 k( 91) = ( 0.1631206 0.2825331 -0.0000000), wk = 0.0030864 k( 92) = ( 0.1560284 0.2702491 -0.0000000), wk = 0.0030864 k( 93) = ( 0.1489362 0.2579650 -0.0000000), wk = 0.0030864 k( 94) = ( 0.1418440 0.2456810 -0.0000000), wk = 0.0030864 k( 95) = ( 0.1347518 0.2333969 -0.0000000), wk = 0.0030864 k( 96) = ( 0.1276596 0.2211129 -0.0000000), wk = 0.0030864 k( 97) = ( 0.1205674 0.2088288 -0.0000000), wk = 0.0030864 k( 98) = ( 0.1134752 0.1965448 -0.0000000), wk = 0.0030864 k( 99) = ( 0.1063830 0.1842607 -0.0000000), wk = 0.0030864 k( 100) = ( 0.0992908 0.1719767 -0.0000000), wk = 0.0030864 k( 101) = ( 0.0921986 0.1596926 -0.0000000), wk = 0.0030864 k( 102) = ( 0.0851064 0.1474086 -0.0000000), wk = 0.0030864 k( 103) = ( 0.0780142 0.1351245 -0.0000000), wk = 0.0030864 k( 104) = ( 0.0709220 0.1228405 -0.0000000), wk = 0.0030864 k( 105) = ( 0.0638298 0.1105564 -0.0000000), wk = 0.0030864 k( 106) = ( 0.0567376 0.0982724 -0.0000000), wk = 0.0030864 k( 107) = ( 0.0496454 0.0859883 -0.0000000), wk = 0.0030864 k( 108) = ( 0.0425532 0.0737043 -0.0000000), wk = 0.0030864 k( 109) = ( 0.0354610 0.0614202 -0.0000000), wk = 0.0030864 k( 110) = ( 0.0283688 0.0491362 -0.0000000), wk = 0.0030864 k( 111) = ( 0.0212766 0.0368522 -0.0000000), wk = 0.0030864 k( 112) = ( 0.0141844 0.0245681 -0.0000000), wk = 0.0030864 k( 113) = ( 0.0070922 0.0122841 -0.0000000), wk = 0.0030864 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 116) = ( 0.0000000 0.0000000 0.0140722), wk = 0.0030864 k( 117) = ( 0.0000000 0.0000000 0.0281445), wk = 0.0030864 k( 118) = ( 0.0000000 0.0000000 0.0422167), wk = 0.0030864 k( 119) = ( 0.0000000 0.0000000 0.0562889), wk = 0.0030864 k( 120) = ( 0.0000000 0.0000000 0.0703612), wk = 0.0030864 k( 121) = ( 0.0000000 0.0000000 0.0844334), wk = 0.0030864 k( 122) = ( 0.0000000 0.0000000 0.0985056), wk = 0.0030864 k( 123) = ( 0.0000000 0.0000000 0.1125779), wk = 0.0030864 k( 124) = ( 0.0000000 0.0000000 0.1266501), wk = 0.0030864 k( 125) = ( 0.0000000 0.0000000 0.1407223), wk = 0.0030864 k( 126) = ( 0.0000000 0.0000000 0.1547946), wk = 0.0030864 k( 127) = ( 0.0000000 0.0000000 0.1688668), wk = 0.0030864 k( 128) = ( 0.0000000 0.0000000 0.1829390), wk = 0.0030864 k( 129) = ( 0.0000000 0.0000000 0.1970113), wk = 0.0030864 k( 130) = ( 0.0000000 0.0000000 0.2110835), wk = 0.0030864 k( 131) = ( 0.0000000 0.0000000 0.2251558), wk = 0.0030864 k( 132) = ( 0.0000000 0.0000000 0.2392280), wk = 0.0030864 k( 133) = ( 0.0000000 0.0000000 0.2533002), wk = 0.0030864 k( 134) = ( 0.0000000 0.0000000 0.2673724), wk = 0.0030864 k( 135) = ( 0.0000000 0.0000000 0.2814447), wk = 0.0030864 k( 136) = ( 0.0000000 0.0000000 0.2955169), wk = 0.0030864 k( 137) = ( 0.0000000 0.0000000 0.3095892), wk = 0.0030864 k( 138) = ( 0.0000000 0.0000000 0.3236614), wk = 0.0030864 k( 139) = ( 0.0000000 0.0000000 0.3377336), wk = 0.0030864 k( 140) = ( 0.0000000 0.0000000 0.3518059), wk = 0.0030864 k( 141) = ( 0.0000000 0.0000000 0.3658781), wk = 0.0030864 k( 142) = ( 0.0000000 0.0000000 0.3799503), wk = 0.0030864 k( 143) = ( 0.0000000 0.0000000 0.3940226), wk = 0.0030864 k( 144) = ( 0.0000000 0.0000000 0.4080948), wk = 0.0030864 k( 145) = ( 0.0000000 0.0000000 0.4221670), wk = 0.0030864 k( 146) = ( 0.0000000 0.0000000 0.4362393), wk = 0.0030864 k( 147) = ( 0.0000000 0.0000000 0.4362393), wk = 0.0030864 k( 148) = ( 0.0125000 0.0072169 0.4362393), wk = 0.0030864 k( 149) = ( 0.0250000 0.0144338 0.4362393), wk = 0.0030864 k( 150) = ( 0.0375000 0.0216506 0.4362393), wk = 0.0030864 k( 151) = ( 0.0500000 0.0288675 0.4362393), wk = 0.0030864 k( 152) = ( 0.0625000 0.0360844 0.4362393), wk = 0.0030864 k( 153) = ( 0.0750000 0.0433013 0.4362393), wk = 0.0030864 k( 154) = ( 0.0875000 0.0505181 0.4362393), wk = 0.0030864 k( 155) = ( 0.1000000 0.0577350 0.4362393), wk = 0.0030864 k( 156) = ( 0.1125000 0.0649519 0.4362393), wk = 0.0030864 k( 157) = ( 0.1250000 0.0721688 0.4362393), wk = 0.0030864 k( 158) = ( 0.1375000 0.0793857 0.4362393), wk = 0.0030864 k( 159) = ( 0.1500000 0.0866025 0.4362393), wk = 0.0030864 k( 160) = ( 0.1625000 0.0938194 0.4362393), wk = 0.0030864 k( 161) = ( 0.1750000 0.1010363 0.4362393), wk = 0.0030864 k( 162) = ( 0.1875000 0.1082532 0.4362393), wk = 0.0030864 k( 163) = ( 0.2000000 0.1154701 0.4362393), wk = 0.0030864 k( 164) = ( 0.2125000 0.1226869 0.4362393), wk = 0.0030864 k( 165) = ( 0.2250000 0.1299038 0.4362393), wk = 0.0030864 k( 166) = ( 0.2375000 0.1371207 0.4362393), wk = 0.0030864 k( 167) = ( 0.2500000 0.1443376 0.4362393), wk = 0.0030864 k( 168) = ( 0.2625000 0.1515544 0.4362393), wk = 0.0030864 k( 169) = ( 0.2750000 0.1587713 0.4362393), wk = 0.0030864 k( 170) = ( 0.2875000 0.1659882 0.4362393), wk = 0.0030864 k( 171) = ( 0.3000000 0.1732051 0.4362393), wk = 0.0030864 k( 172) = ( 0.3125000 0.1804220 0.4362393), wk = 0.0030864 k( 173) = ( 0.3250000 0.1876388 0.4362393), wk = 0.0030864 k( 174) = ( 0.3375000 0.1948557 0.4362393), wk = 0.0030864 k( 175) = ( 0.3500000 0.2020726 0.4362393), wk = 0.0030864 k( 176) = ( 0.3625000 0.2092895 0.4362393), wk = 0.0030864 k( 177) = ( 0.3750000 0.2165064 0.4362393), wk = 0.0030864 k( 178) = ( 0.3875000 0.2237232 0.4362393), wk = 0.0030864 k( 179) = ( 0.4000000 0.2309401 0.4362393), wk = 0.0030864 k( 180) = ( 0.4125000 0.2381570 0.4362393), wk = 0.0030864 k( 181) = ( 0.4250000 0.2453739 0.4362393), wk = 0.0030864 k( 182) = ( 0.4375000 0.2525907 0.4362393), wk = 0.0030864 k( 183) = ( 0.4500000 0.2598076 0.4362393), wk = 0.0030864 k( 184) = ( 0.4625000 0.2670245 0.4362393), wk = 0.0030864 k( 185) = ( 0.4750000 0.2742414 0.4362393), wk = 0.0030864 k( 186) = ( 0.4875000 0.2814583 0.4362393), wk = 0.0030864 k( 187) = ( 0.5000000 0.2886751 0.4362393), wk = 0.0030864 k( 188) = ( 0.5000000 0.2886751 0.4362393), wk = 0.0030864 k( 189) = ( 0.4930556 0.3007033 0.4362393), wk = 0.0030864 k( 190) = ( 0.4861111 0.3127314 0.4362393), wk = 0.0030864 k( 191) = ( 0.4791667 0.3247595 0.4362393), wk = 0.0030864 k( 192) = ( 0.4722222 0.3367877 0.4362393), wk = 0.0030864 k( 193) = ( 0.4652778 0.3488158 0.4362393), wk = 0.0030864 k( 194) = ( 0.4583333 0.3608439 0.4362393), wk = 0.0030864 k( 195) = ( 0.4513889 0.3728720 0.4362393), wk = 0.0030864 k( 196) = ( 0.4444444 0.3849002 0.4362393), wk = 0.0030864 k( 197) = ( 0.4375000 0.3969283 0.4362393), wk = 0.0030864 k( 198) = ( 0.4305556 0.4089564 0.4362393), wk = 0.0030864 k( 199) = ( 0.4236111 0.4209846 0.4362393), wk = 0.0030864 k( 200) = ( 0.4166667 0.4330127 0.4362393), wk = 0.0030864 k( 201) = ( 0.4097222 0.4450408 0.4362393), wk = 0.0030864 k( 202) = ( 0.4027778 0.4570690 0.4362393), wk = 0.0030864 k( 203) = ( 0.3958333 0.4690971 0.4362393), wk = 0.0030864 k( 204) = ( 0.3888889 0.4811252 0.4362393), wk = 0.0030864 k( 205) = ( 0.3819444 0.4931534 0.4362393), wk = 0.0030864 k( 206) = ( 0.3750000 0.5051815 0.4362393), wk = 0.0030864 k( 207) = ( 0.3680556 0.5172096 0.4362393), wk = 0.0030864 k( 208) = ( 0.3611111 0.5292377 0.4362393), wk = 0.0030864 k( 209) = ( 0.3541667 0.5412659 0.4362393), wk = 0.0030864 k( 210) = ( 0.3472222 0.5532940 0.4362393), wk = 0.0030864 k( 211) = ( 0.3402778 0.5653221 0.4362393), wk = 0.0030864 k( 212) = ( 0.3333333 0.5773503 0.4362393), wk = 0.0030864 k( 213) = ( 0.3333333 0.5773503 0.4362393), wk = 0.0030864 k( 214) = ( 0.3262411 0.5650662 0.4362393), wk = 0.0030864 k( 215) = ( 0.3191489 0.5527822 0.4362393), wk = 0.0030864 k( 216) = ( 0.3120567 0.5404981 0.4362393), wk = 0.0030864 k( 217) = ( 0.3049645 0.5282141 0.4362393), wk = 0.0030864 k( 218) = ( 0.2978723 0.5159300 0.4362393), wk = 0.0030864 k( 219) = ( 0.2907801 0.5036460 0.4362393), wk = 0.0030864 k( 220) = ( 0.2836879 0.4913619 0.4362393), wk = 0.0030864 k( 221) = ( 0.2765957 0.4790779 0.4362393), wk = 0.0030864 k( 222) = ( 0.2695035 0.4667938 0.4362393), wk = 0.0030864 k( 223) = ( 0.2624113 0.4545098 0.4362393), wk = 0.0030864 k( 224) = ( 0.2553191 0.4422257 0.4362393), wk = 0.0030864 k( 225) = ( 0.2482270 0.4299417 0.4362393), wk = 0.0030864 k( 226) = ( 0.2411348 0.4176576 0.4362393), wk = 0.0030864 k( 227) = ( 0.2340425 0.4053736 0.4362393), wk = 0.0030864 k( 228) = ( 0.2269503 0.3930895 0.4362393), wk = 0.0030864 k( 229) = ( 0.2198582 0.3808055 0.4362393), wk = 0.0030864 k( 230) = ( 0.2127660 0.3685215 0.4362393), wk = 0.0030864 k( 231) = ( 0.2056738 0.3562374 0.4362393), wk = 0.0030864 k( 232) = ( 0.1985816 0.3439534 0.4362393), wk = 0.0030864 k( 233) = ( 0.1914894 0.3316693 0.4362393), wk = 0.0030864 k( 234) = ( 0.1843972 0.3193852 0.4362393), wk = 0.0030864 k( 235) = ( 0.1773050 0.3071012 0.4362393), wk = 0.0030864 k( 236) = ( 0.1702128 0.2948172 0.4362393), wk = 0.0030864 k( 237) = ( 0.1631206 0.2825331 0.4362393), wk = 0.0030864 k( 238) = ( 0.1560284 0.2702491 0.4362393), wk = 0.0030864 k( 239) = ( 0.1489362 0.2579650 0.4362393), wk = 0.0030864 k( 240) = ( 0.1418440 0.2456810 0.4362393), wk = 0.0030864 k( 241) = ( 0.1347518 0.2333969 0.4362393), wk = 0.0030864 k( 242) = ( 0.1276596 0.2211129 0.4362393), wk = 0.0030864 k( 243) = ( 0.1205674 0.2088288 0.4362393), wk = 0.0030864 k( 244) = ( 0.1134752 0.1965448 0.4362393), wk = 0.0030864 k( 245) = ( 0.1063830 0.1842607 0.4362393), wk = 0.0030864 k( 246) = ( 0.0992908 0.1719767 0.4362393), wk = 0.0030864 k( 247) = ( 0.0921986 0.1596926 0.4362393), wk = 0.0030864 k( 248) = ( 0.0851064 0.1474086 0.4362393), wk = 0.0030864 k( 249) = ( 0.0780142 0.1351245 0.4362393), wk = 0.0030864 k( 250) = ( 0.0709220 0.1228405 0.4362393), wk = 0.0030864 k( 251) = ( 0.0638298 0.1105564 0.4362393), wk = 0.0030864 k( 252) = ( 0.0567376 0.0982724 0.4362393), wk = 0.0030864 k( 253) = ( 0.0496454 0.0859883 0.4362393), wk = 0.0030864 k( 254) = ( 0.0425532 0.0737043 0.4362393), wk = 0.0030864 k( 255) = ( 0.0354610 0.0614202 0.4362393), wk = 0.0030864 k( 256) = ( 0.0283688 0.0491362 0.4362393), wk = 0.0030864 k( 257) = ( 0.0212766 0.0368522 0.4362393), wk = 0.0030864 k( 258) = ( 0.0141844 0.0245681 0.4362393), wk = 0.0030864 k( 259) = ( 0.0070922 0.0122841 0.4362393), wk = 0.0030864 k( 260) = ( 0.0000000 0.0000000 0.4362393), wk = 0.0030864 k( 261) = ( 0.5000000 0.2886751 0.4362393), wk = 0.0030864 k( 262) = ( 0.5000000 0.2886751 0.4221670), wk = 0.0030864 k( 263) = ( 0.5000000 0.2886751 0.4080948), wk = 0.0030864 k( 264) = ( 0.5000000 0.2886751 0.3940226), wk = 0.0030864 k( 265) = ( 0.5000000 0.2886751 0.3799503), wk = 0.0030864 k( 266) = ( 0.5000000 0.2886751 0.3658781), wk = 0.0030864 k( 267) = ( 0.5000000 0.2886751 0.3518059), wk = 0.0030864 k( 268) = ( 0.5000000 0.2886751 0.3377336), wk = 0.0030864 k( 269) = ( 0.5000000 0.2886751 0.3236614), wk = 0.0030864 k( 270) = ( 0.5000000 0.2886751 0.3095892), wk = 0.0030864 k( 271) = ( 0.5000000 0.2886751 0.2955169), wk = 0.0030864 k( 272) = ( 0.5000000 0.2886751 0.2814447), wk = 0.0030864 k( 273) = ( 0.5000000 0.2886751 0.2673724), wk = 0.0030864 k( 274) = ( 0.5000000 0.2886751 0.2533002), wk = 0.0030864 k( 275) = ( 0.5000000 0.2886751 0.2392280), wk = 0.0030864 k( 276) = ( 0.5000000 0.2886751 0.2251558), wk = 0.0030864 k( 277) = ( 0.5000000 0.2886751 0.2110835), wk = 0.0030864 k( 278) = ( 0.5000000 0.2886751 0.1970113), wk = 0.0030864 k( 279) = ( 0.5000000 0.2886751 0.1829390), wk = 0.0030864 k( 280) = ( 0.5000000 0.2886751 0.1688668), wk = 0.0030864 k( 281) = ( 0.5000000 0.2886751 0.1547946), wk = 0.0030864 k( 282) = ( 0.5000000 0.2886751 0.1407223), wk = 0.0030864 k( 283) = ( 0.5000000 0.2886751 0.1266501), wk = 0.0030864 k( 284) = ( 0.5000000 0.2886751 0.1125779), wk = 0.0030864 k( 285) = ( 0.5000000 0.2886751 0.0985056), wk = 0.0030864 k( 286) = ( 0.5000000 0.2886751 0.0844334), wk = 0.0030864 k( 287) = ( 0.5000000 0.2886751 0.0703612), wk = 0.0030864 k( 288) = ( 0.5000000 0.2886751 0.0562889), wk = 0.0030864 k( 289) = ( 0.5000000 0.2886751 0.0422167), wk = 0.0030864 k( 290) = ( 0.5000000 0.2886751 0.0281445), wk = 0.0030864 k( 291) = ( 0.5000000 0.2886751 0.0140722), wk = 0.0030864 k( 292) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030864 k( 293) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 294) = ( 0.3333333 0.5773503 0.0140722), wk = 0.0030864 k( 295) = ( 0.3333333 0.5773503 0.0281445), wk = 0.0030864 k( 296) = ( 0.3333333 0.5773503 0.0422167), wk = 0.0030864 k( 297) = ( 0.3333333 0.5773503 0.0562889), wk = 0.0030864 k( 298) = ( 0.3333333 0.5773503 0.0703612), wk = 0.0030864 k( 299) = ( 0.3333333 0.5773503 0.0844334), wk = 0.0030864 k( 300) = ( 0.3333333 0.5773503 0.0985056), wk = 0.0030864 k( 301) = ( 0.3333333 0.5773503 0.1125779), wk = 0.0030864 k( 302) = ( 0.3333333 0.5773503 0.1266501), wk = 0.0030864 k( 303) = ( 0.3333333 0.5773503 0.1407223), wk = 0.0030864 k( 304) = ( 0.3333333 0.5773503 0.1547946), wk = 0.0030864 k( 305) = ( 0.3333333 0.5773503 0.1688668), wk = 0.0030864 k( 306) = ( 0.3333333 0.5773503 0.1829390), wk = 0.0030864 k( 307) = ( 0.3333333 0.5773503 0.1970113), wk = 0.0030864 k( 308) = ( 0.3333333 0.5773503 0.2110835), wk = 0.0030864 k( 309) = ( 0.3333333 0.5773503 0.2251558), wk = 0.0030864 k( 310) = ( 0.3333333 0.5773503 0.2392280), wk = 0.0030864 k( 311) = ( 0.3333333 0.5773503 0.2533002), wk = 0.0030864 k( 312) = ( 0.3333333 0.5773503 0.2673724), wk = 0.0030864 k( 313) = ( 0.3333333 0.5773503 0.2814447), wk = 0.0030864 k( 314) = ( 0.3333333 0.5773503 0.2955169), wk = 0.0030864 k( 315) = ( 0.3333333 0.5773503 0.3095892), wk = 0.0030864 k( 316) = ( 0.3333333 0.5773503 0.3236614), wk = 0.0030864 k( 317) = ( 0.3333333 0.5773503 0.3377336), wk = 0.0030864 k( 318) = ( 0.3333333 0.5773503 0.3518059), wk = 0.0030864 k( 319) = ( 0.3333333 0.5773503 0.3658781), wk = 0.0030864 k( 320) = ( 0.3333333 0.5773503 0.3799503), wk = 0.0030864 k( 321) = ( 0.3333333 0.5773503 0.3940226), wk = 0.0030864 k( 322) = ( 0.3333333 0.5773503 0.4080948), wk = 0.0030864 k( 323) = ( 0.3333333 0.5773503 0.4221670), wk = 0.0030864 k( 324) = ( 0.3333333 0.5773503 0.4362393), wk = 0.0030864 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0125000 -0.0000000 -0.0000000), wk = 0.0030864 k( 3) = ( 0.0250000 -0.0000000 -0.0000000), wk = 0.0030864 k( 4) = ( 0.0375000 0.0000000 -0.0000000), wk = 0.0030864 k( 5) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0030864 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0030864 k( 7) = ( 0.0750000 0.0000000 -0.0000000), wk = 0.0030864 k( 8) = ( 0.0875000 0.0000000 0.0000000), wk = 0.0030864 k( 9) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0030864 k( 10) = ( 0.1125000 0.0000000 0.0000000), wk = 0.0030864 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0030864 k( 12) = ( 0.1375000 0.0000000 0.0000000), wk = 0.0030864 k( 13) = ( 0.1500000 0.0000000 -0.0000000), wk = 0.0030864 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0030864 k( 15) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0030864 k( 16) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0030864 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0030864 k( 18) = ( 0.2125000 -0.0000000 0.0000000), wk = 0.0030864 k( 19) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0030864 k( 20) = ( 0.2375000 0.0000000 0.0000000), wk = 0.0030864 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0030864 k( 22) = ( 0.2625000 0.0000000 -0.0000000), wk = 0.0030864 k( 23) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0030864 k( 24) = ( 0.2875000 -0.0000000 0.0000000), wk = 0.0030864 k( 25) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0030864 k( 26) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0030864 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0030864 k( 28) = ( 0.3375000 -0.0000000 -0.0000000), wk = 0.0030864 k( 29) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0030864 k( 30) = ( 0.3625000 -0.0000000 0.0000000), wk = 0.0030864 k( 31) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0030864 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0030864 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0030864 k( 34) = ( 0.4125000 0.0000000 0.0000000), wk = 0.0030864 k( 35) = ( 0.4250000 -0.0000000 0.0000000), wk = 0.0030864 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0030864 k( 37) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0030864 k( 38) = ( 0.4625000 -0.0000000 0.0000000), wk = 0.0030864 k( 39) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0030864 k( 40) = ( 0.4875000 -0.0000000 0.0000000), wk = 0.0030864 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030864 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030864 k( 43) = ( 0.4930556 0.0138889 -0.0000000), wk = 0.0030864 k( 44) = ( 0.4861111 0.0277778 0.0000000), wk = 0.0030864 k( 45) = ( 0.4791667 0.0416667 0.0000000), wk = 0.0030864 k( 46) = ( 0.4722222 0.0555556 0.0000000), wk = 0.0030864 k( 47) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0030864 k( 48) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0030864 k( 49) = ( 0.4513889 0.0972222 0.0000000), wk = 0.0030864 k( 50) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0030864 k( 51) = ( 0.4375000 0.1250000 -0.0000000), wk = 0.0030864 k( 52) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0030864 k( 53) = ( 0.4236111 0.1527778 0.0000000), wk = 0.0030864 k( 54) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0030864 k( 55) = ( 0.4097222 0.1805556 -0.0000000), wk = 0.0030864 k( 56) = ( 0.4027778 0.1944444 0.0000000), wk = 0.0030864 k( 57) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0030864 k( 58) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0030864 k( 59) = ( 0.3819444 0.2361111 0.0000000), wk = 0.0030864 k( 60) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0030864 k( 61) = ( 0.3680556 0.2638889 0.0000000), wk = 0.0030864 k( 62) = ( 0.3611111 0.2777778 0.0000000), wk = 0.0030864 k( 63) = ( 0.3541667 0.2916667 0.0000000), wk = 0.0030864 k( 64) = ( 0.3472222 0.3055556 0.0000000), wk = 0.0030864 k( 65) = ( 0.3402778 0.3194444 0.0000000), wk = 0.0030864 k( 66) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 68) = ( 0.3262411 0.3262411 -0.0000000), wk = 0.0030864 k( 69) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0030864 k( 70) = ( 0.3120567 0.3120567 -0.0000000), wk = 0.0030864 k( 71) = ( 0.3049645 0.3049645 -0.0000000), wk = 0.0030864 k( 72) = ( 0.2978723 0.2978723 -0.0000000), wk = 0.0030864 k( 73) = ( 0.2907801 0.2907801 -0.0000000), wk = 0.0030864 k( 74) = ( 0.2836879 0.2836879 -0.0000000), wk = 0.0030864 k( 75) = ( 0.2765957 0.2765957 0.0000000), wk = 0.0030864 k( 76) = ( 0.2695035 0.2695035 0.0000000), wk = 0.0030864 k( 77) = ( 0.2624113 0.2624113 -0.0000000), wk = 0.0030864 k( 78) = ( 0.2553191 0.2553191 0.0000000), wk = 0.0030864 k( 79) = ( 0.2482270 0.2482270 0.0000000), wk = 0.0030864 k( 80) = ( 0.2411348 0.2411347 0.0000000), wk = 0.0030864 k( 81) = ( 0.2340425 0.2340425 0.0000000), wk = 0.0030864 k( 82) = ( 0.2269503 0.2269503 0.0000000), wk = 0.0030864 k( 83) = ( 0.2198582 0.2198582 0.0000000), wk = 0.0030864 k( 84) = ( 0.2127660 0.2127660 0.0000000), wk = 0.0030864 k( 85) = ( 0.2056738 0.2056738 -0.0000000), wk = 0.0030864 k( 86) = ( 0.1985816 0.1985816 -0.0000000), wk = 0.0030864 k( 87) = ( 0.1914894 0.1914894 0.0000000), wk = 0.0030864 k( 88) = ( 0.1843972 0.1843972 -0.0000000), wk = 0.0030864 k( 89) = ( 0.1773050 0.1773050 -0.0000000), wk = 0.0030864 k( 90) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0030864 k( 91) = ( 0.1631206 0.1631206 -0.0000000), wk = 0.0030864 k( 92) = ( 0.1560284 0.1560284 -0.0000000), wk = 0.0030864 k( 93) = ( 0.1489362 0.1489362 -0.0000000), wk = 0.0030864 k( 94) = ( 0.1418440 0.1418440 -0.0000000), wk = 0.0030864 k( 95) = ( 0.1347518 0.1347518 -0.0000000), wk = 0.0030864 k( 96) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0030864 k( 97) = ( 0.1205674 0.1205674 0.0000000), wk = 0.0030864 k( 98) = ( 0.1134752 0.1134752 0.0000000), wk = 0.0030864 k( 99) = ( 0.1063830 0.1063830 0.0000000), wk = 0.0030864 k( 100) = ( 0.0992908 0.0992908 -0.0000000), wk = 0.0030864 k( 101) = ( 0.0921986 0.0921986 -0.0000000), wk = 0.0030864 k( 102) = ( 0.0851064 0.0851064 -0.0000000), wk = 0.0030864 k( 103) = ( 0.0780142 0.0780142 -0.0000000), wk = 0.0030864 k( 104) = ( 0.0709220 0.0709220 0.0000000), wk = 0.0030864 k( 105) = ( 0.0638298 0.0638298 -0.0000000), wk = 0.0030864 k( 106) = ( 0.0567376 0.0567376 0.0000000), wk = 0.0030864 k( 107) = ( 0.0496454 0.0496454 -0.0000000), wk = 0.0030864 k( 108) = ( 0.0425532 0.0425532 -0.0000000), wk = 0.0030864 k( 109) = ( 0.0354610 0.0354610 -0.0000000), wk = 0.0030864 k( 110) = ( 0.0283688 0.0283688 0.0000000), wk = 0.0030864 k( 111) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0030864 k( 112) = ( 0.0141844 0.0141844 0.0000000), wk = 0.0030864 k( 113) = ( 0.0070922 0.0070922 0.0000000), wk = 0.0030864 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 116) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0030864 k( 117) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0030864 k( 118) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0030864 k( 119) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0030864 k( 120) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0030864 k( 121) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0030864 k( 122) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0030864 k( 123) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0030864 k( 124) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0030864 k( 125) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0030864 k( 126) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0030864 k( 127) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0030864 k( 128) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0030864 k( 129) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0030864 k( 130) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0030864 k( 131) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0030864 k( 132) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0030864 k( 133) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0030864 k( 134) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0030864 k( 135) = ( 0.0000000 0.0000000 0.3225806), wk = 0.0030864 k( 136) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0030864 k( 137) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0030864 k( 138) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0030864 k( 139) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0030864 k( 140) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0030864 k( 141) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0030864 k( 142) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0030864 k( 143) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0030864 k( 144) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0030864 k( 145) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0030864 k( 146) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 147) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 148) = ( 0.0125000 -0.0000000 0.5000000), wk = 0.0030864 k( 149) = ( 0.0250000 -0.0000000 0.5000000), wk = 0.0030864 k( 150) = ( 0.0375000 0.0000000 0.5000000), wk = 0.0030864 k( 151) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0030864 k( 152) = ( 0.0625000 0.0000000 0.5000000), wk = 0.0030864 k( 153) = ( 0.0750000 0.0000000 0.5000000), wk = 0.0030864 k( 154) = ( 0.0875000 0.0000000 0.5000000), wk = 0.0030864 k( 155) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0030864 k( 156) = ( 0.1125000 0.0000000 0.5000000), wk = 0.0030864 k( 157) = ( 0.1250000 0.0000000 0.5000000), wk = 0.0030864 k( 158) = ( 0.1375000 0.0000000 0.5000000), wk = 0.0030864 k( 159) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0030864 k( 160) = ( 0.1625000 0.0000000 0.5000000), wk = 0.0030864 k( 161) = ( 0.1750000 0.0000000 0.5000000), wk = 0.0030864 k( 162) = ( 0.1875000 0.0000000 0.5000000), wk = 0.0030864 k( 163) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0030864 k( 164) = ( 0.2125000 -0.0000000 0.5000000), wk = 0.0030864 k( 165) = ( 0.2250000 0.0000000 0.5000000), wk = 0.0030864 k( 166) = ( 0.2375000 0.0000000 0.5000000), wk = 0.0030864 k( 167) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0030864 k( 168) = ( 0.2625000 0.0000000 0.5000000), wk = 0.0030864 k( 169) = ( 0.2750000 0.0000000 0.5000000), wk = 0.0030864 k( 170) = ( 0.2875000 -0.0000000 0.5000000), wk = 0.0030864 k( 171) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0030864 k( 172) = ( 0.3125000 -0.0000000 0.5000000), wk = 0.0030864 k( 173) = ( 0.3250000 0.0000000 0.5000000), wk = 0.0030864 k( 174) = ( 0.3375000 -0.0000000 0.5000000), wk = 0.0030864 k( 175) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0030864 k( 176) = ( 0.3625000 -0.0000000 0.5000000), wk = 0.0030864 k( 177) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0030864 k( 178) = ( 0.3875000 0.0000000 0.5000000), wk = 0.0030864 k( 179) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0030864 k( 180) = ( 0.4125000 0.0000000 0.5000000), wk = 0.0030864 k( 181) = ( 0.4250000 -0.0000000 0.5000000), wk = 0.0030864 k( 182) = ( 0.4375000 0.0000000 0.5000000), wk = 0.0030864 k( 183) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0030864 k( 184) = ( 0.4625000 -0.0000000 0.5000000), wk = 0.0030864 k( 185) = ( 0.4750000 0.0000000 0.5000000), wk = 0.0030864 k( 186) = ( 0.4875000 -0.0000000 0.5000000), wk = 0.0030864 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030864 k( 188) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030864 k( 189) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0030864 k( 190) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0030864 k( 191) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0030864 k( 192) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0030864 k( 193) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0030864 k( 194) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0030864 k( 195) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0030864 k( 196) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0030864 k( 197) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0030864 k( 198) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0030864 k( 199) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0030864 k( 200) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0030864 k( 201) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0030864 k( 202) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0030864 k( 203) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0030864 k( 204) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0030864 k( 205) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0030864 k( 206) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0030864 k( 207) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0030864 k( 208) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0030864 k( 209) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0030864 k( 210) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0030864 k( 211) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0030864 k( 212) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030864 k( 213) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030864 k( 214) = ( 0.3262411 0.3262411 0.5000000), wk = 0.0030864 k( 215) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0030864 k( 216) = ( 0.3120567 0.3120567 0.5000000), wk = 0.0030864 k( 217) = ( 0.3049645 0.3049645 0.5000000), wk = 0.0030864 k( 218) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0030864 k( 219) = ( 0.2907801 0.2907801 0.5000000), wk = 0.0030864 k( 220) = ( 0.2836879 0.2836879 0.5000000), wk = 0.0030864 k( 221) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0030864 k( 222) = ( 0.2695035 0.2695035 0.5000000), wk = 0.0030864 k( 223) = ( 0.2624113 0.2624113 0.5000000), wk = 0.0030864 k( 224) = ( 0.2553191 0.2553191 0.5000000), wk = 0.0030864 k( 225) = ( 0.2482270 0.2482270 0.5000000), wk = 0.0030864 k( 226) = ( 0.2411348 0.2411347 0.5000000), wk = 0.0030864 k( 227) = ( 0.2340425 0.2340425 0.5000000), wk = 0.0030864 k( 228) = ( 0.2269503 0.2269503 0.5000000), wk = 0.0030864 k( 229) = ( 0.2198582 0.2198582 0.5000000), wk = 0.0030864 k( 230) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0030864 k( 231) = ( 0.2056738 0.2056738 0.5000000), wk = 0.0030864 k( 232) = ( 0.1985816 0.1985816 0.5000000), wk = 0.0030864 k( 233) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0030864 k( 234) = ( 0.1843972 0.1843972 0.5000000), wk = 0.0030864 k( 235) = ( 0.1773050 0.1773050 0.5000000), wk = 0.0030864 k( 236) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0030864 k( 237) = ( 0.1631206 0.1631206 0.5000000), wk = 0.0030864 k( 238) = ( 0.1560284 0.1560284 0.5000000), wk = 0.0030864 k( 239) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0030864 k( 240) = ( 0.1418440 0.1418440 0.5000000), wk = 0.0030864 k( 241) = ( 0.1347518 0.1347518 0.5000000), wk = 0.0030864 k( 242) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0030864 k( 243) = ( 0.1205674 0.1205674 0.5000000), wk = 0.0030864 k( 244) = ( 0.1134752 0.1134752 0.5000000), wk = 0.0030864 k( 245) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0030864 k( 246) = ( 0.0992908 0.0992908 0.5000000), wk = 0.0030864 k( 247) = ( 0.0921986 0.0921986 0.5000000), wk = 0.0030864 k( 248) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0030864 k( 249) = ( 0.0780142 0.0780142 0.5000000), wk = 0.0030864 k( 250) = ( 0.0709220 0.0709220 0.5000000), wk = 0.0030864 k( 251) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0030864 k( 252) = ( 0.0567376 0.0567376 0.5000000), wk = 0.0030864 k( 253) = ( 0.0496454 0.0496454 0.5000000), wk = 0.0030864 k( 254) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0030864 k( 255) = ( 0.0354610 0.0354610 0.5000000), wk = 0.0030864 k( 256) = ( 0.0283688 0.0283688 0.5000000), wk = 0.0030864 k( 257) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0030864 k( 258) = ( 0.0141844 0.0141844 0.5000000), wk = 0.0030864 k( 259) = ( 0.0070922 0.0070922 0.5000000), wk = 0.0030864 k( 260) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030864 k( 261) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030864 k( 262) = ( 0.5000000 0.0000000 0.4838710), wk = 0.0030864 k( 263) = ( 0.5000000 0.0000000 0.4677419), wk = 0.0030864 k( 264) = ( 0.5000000 0.0000000 0.4516129), wk = 0.0030864 k( 265) = ( 0.5000000 0.0000000 0.4354839), wk = 0.0030864 k( 266) = ( 0.5000000 0.0000000 0.4193548), wk = 0.0030864 k( 267) = ( 0.5000000 0.0000000 0.4032258), wk = 0.0030864 k( 268) = ( 0.5000000 0.0000000 0.3870968), wk = 0.0030864 k( 269) = ( 0.5000000 0.0000000 0.3709677), wk = 0.0030864 k( 270) = ( 0.5000000 0.0000000 0.3548387), wk = 0.0030864 k( 271) = ( 0.5000000 0.0000000 0.3387097), wk = 0.0030864 k( 272) = ( 0.5000000 0.0000000 0.3225807), wk = 0.0030864 k( 273) = ( 0.5000000 0.0000000 0.3064516), wk = 0.0030864 k( 274) = ( 0.5000000 0.0000000 0.2903226), wk = 0.0030864 k( 275) = ( 0.5000000 0.0000000 0.2741936), wk = 0.0030864 k( 276) = ( 0.5000000 0.0000000 0.2580645), wk = 0.0030864 k( 277) = ( 0.5000000 0.0000000 0.2419355), wk = 0.0030864 k( 278) = ( 0.5000000 0.0000000 0.2258064), wk = 0.0030864 k( 279) = ( 0.5000000 0.0000000 0.2096774), wk = 0.0030864 k( 280) = ( 0.5000000 0.0000000 0.1935484), wk = 0.0030864 k( 281) = ( 0.5000000 0.0000000 0.1774194), wk = 0.0030864 k( 282) = ( 0.5000000 0.0000000 0.1612903), wk = 0.0030864 k( 283) = ( 0.5000000 0.0000000 0.1451613), wk = 0.0030864 k( 284) = ( 0.5000000 0.0000000 0.1290323), wk = 0.0030864 k( 285) = ( 0.5000000 0.0000000 0.1129032), wk = 0.0030864 k( 286) = ( 0.5000000 0.0000000 0.0967742), wk = 0.0030864 k( 287) = ( 0.5000000 0.0000000 0.0806452), wk = 0.0030864 k( 288) = ( 0.5000000 0.0000000 0.0645161), wk = 0.0030864 k( 289) = ( 0.5000000 0.0000000 0.0483871), wk = 0.0030864 k( 290) = ( 0.5000000 0.0000000 0.0322581), wk = 0.0030864 k( 291) = ( 0.5000000 0.0000000 0.0161290), wk = 0.0030864 k( 292) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030864 k( 293) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864 k( 294) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0030864 k( 295) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0030864 k( 296) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0030864 k( 297) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0030864 k( 298) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0030864 k( 299) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0030864 k( 300) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0030864 k( 301) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0030864 k( 302) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0030864 k( 303) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0030864 k( 304) = ( 0.3333333 0.3333333 0.1774193), wk = 0.0030864 k( 305) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0030864 k( 306) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0030864 k( 307) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0030864 k( 308) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0030864 k( 309) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0030864 k( 310) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0030864 k( 311) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0030864 k( 312) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0030864 k( 313) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0030864 k( 314) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0030864 k( 315) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0030864 k( 316) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0030864 k( 317) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0030864 k( 318) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0030864 k( 319) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0030864 k( 320) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0030864 k( 321) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0030864 k( 322) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0030864 k( 323) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0030864 k( 324) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030864 Dense grid: 103249 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 26341 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 200, 38) NL pseudopotentials 0.10 Mb ( 100, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2870) G-vector shells 0.01 Mb ( 1276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 200, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) The potential is recalculated from file : ./Bi.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.3 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.9 secs Computing kpt #: 14 total cpu time spent up to now is 4.1 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.9 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.5 secs Computing kpt #: 22 total cpu time spent up to now is 5.7 secs Computing kpt #: 23 total cpu time spent up to now is 5.9 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.2 secs Computing kpt #: 26 total cpu time spent up to now is 6.4 secs Computing kpt #: 27 total cpu time spent up to now is 6.6 secs Computing kpt #: 28 total cpu time spent up to now is 6.8 secs Computing kpt #: 29 total cpu time spent up to now is 7.0 secs Computing kpt #: 30 total cpu time spent up to now is 7.2 secs Computing kpt #: 31 total cpu time spent up to now is 7.4 secs Computing kpt #: 32 total cpu time spent up to now is 7.5 secs Computing kpt #: 33 total cpu time spent up to now is 7.7 secs Computing kpt #: 34 total cpu time spent up to now is 7.9 secs Computing kpt #: 35 total cpu time spent up to now is 8.1 secs Computing kpt #: 36 total cpu time spent up to now is 8.3 secs Computing kpt #: 37 total cpu time spent up to now is 8.5 secs Computing kpt #: 38 total cpu time spent up to now is 8.7 secs Computing kpt #: 39 total cpu time spent up to now is 8.8 secs Computing kpt #: 40 total cpu time spent up to now is 9.0 secs Computing kpt #: 41 total cpu time spent up to now is 9.2 secs Computing kpt #: 42 total cpu time spent up to now is 9.4 secs Computing kpt #: 43 total cpu time spent up to now is 9.6 secs Computing kpt #: 44 total cpu time spent up to now is 9.8 secs Computing kpt #: 45 total cpu time spent up to now is 10.0 secs Computing kpt #: 46 total cpu time spent up to now is 10.1 secs Computing kpt #: 47 total cpu time spent up to now is 10.3 secs Computing kpt #: 48 total cpu time spent up to now is 10.5 secs Computing kpt #: 49 total cpu time spent up to now is 10.7 secs Computing kpt #: 50 total cpu time spent up to now is 10.9 secs Computing kpt #: 51 total cpu time spent up to now is 11.1 secs Computing kpt #: 52 total cpu time spent up to now is 11.3 secs Computing kpt #: 53 total cpu time spent up to now is 11.5 secs Computing kpt #: 54 total cpu time spent up to now is 11.7 secs Computing kpt #: 55 total cpu time spent up to now is 11.8 secs Computing kpt #: 56 total cpu time spent up to now is 12.0 secs Computing kpt #: 57 total cpu time spent up to now is 12.3 secs Computing kpt #: 58 total cpu time spent up to now is 12.5 secs Computing kpt #: 59 total cpu time spent up to now is 12.7 secs Computing kpt #: 60 total cpu time spent up to now is 12.9 secs Computing kpt #: 61 total cpu time spent up to now is 13.1 secs Computing kpt #: 62 total cpu time spent up to now is 13.3 secs Computing kpt #: 63 total cpu time spent up to now is 13.5 secs Computing kpt #: 64 total cpu time spent up to now is 13.7 secs Computing kpt #: 65 total cpu time spent up to now is 13.9 secs Computing kpt #: 66 total cpu time spent up to now is 14.1 secs Computing kpt #: 67 total cpu time spent up to now is 14.3 secs Computing kpt #: 68 total cpu time spent up to now is 14.5 secs Computing kpt #: 69 total cpu time spent up to now is 14.7 secs Computing kpt #: 70 total cpu time spent up to now is 14.9 secs Computing kpt #: 71 total cpu time spent up to now is 15.1 secs Computing kpt #: 72 total cpu time spent up to now is 15.3 secs Computing kpt #: 73 total cpu time spent up to now is 15.5 secs Computing kpt #: 74 total cpu time spent up to now is 15.8 secs Computing kpt #: 75 total cpu time spent up to now is 16.0 secs Computing kpt #: 76 total cpu time spent up to now is 16.2 secs Computing kpt #: 77 total cpu time spent up to now is 16.4 secs Computing kpt #: 78 total cpu time spent up to now is 16.6 secs Computing kpt #: 79 total cpu time spent up to now is 16.9 secs Computing kpt #: 80 total cpu time spent up to now is 17.1 secs Computing kpt #: 81 total cpu time spent up to now is 17.3 secs Computing kpt #: 82 total cpu time spent up to now is 17.5 secs Computing kpt #: 83 total cpu time spent up to now is 17.8 secs Computing kpt #: 84 total cpu time spent up to now is 18.0 secs Computing kpt #: 85 total cpu time spent up to now is 18.2 secs Computing kpt #: 86 total cpu time spent up to now is 18.4 secs Computing kpt #: 87 total cpu time spent up to now is 18.6 secs Computing kpt #: 88 total cpu time spent up to now is 18.8 secs Computing kpt #: 89 total cpu time spent up to now is 19.0 secs Computing kpt #: 90 total cpu time spent up to now is 19.3 secs Computing kpt #: 91 total cpu time spent up to now is 19.5 secs Computing kpt #: 92 total cpu time spent up to now is 19.7 secs Computing kpt #: 93 total cpu time spent up to now is 19.9 secs Computing kpt #: 94 total cpu time spent up to now is 20.1 secs Computing kpt #: 95 total cpu time spent up to now is 20.3 secs Computing kpt #: 96 total cpu time spent up to now is 20.5 secs Computing kpt #: 97 total cpu time spent up to now is 20.7 secs Computing kpt #: 98 total cpu time spent up to now is 20.9 secs Computing kpt #: 99 total cpu time spent up to now is 21.0 secs Computing kpt #: 100 total cpu time spent up to now is 21.2 secs Computing kpt #: 101 total cpu time spent up to now is 21.4 secs Computing kpt #: 102 total cpu time spent up to now is 21.6 secs Computing kpt #: 103 total cpu time spent up to now is 21.8 secs Computing kpt #: 104 total cpu time spent up to now is 22.0 secs Computing kpt #: 105 total cpu time spent up to now is 22.2 secs Computing kpt #: 106 total cpu time spent up to now is 22.4 secs Computing kpt #: 107 total cpu time spent up to now is 22.7 secs Computing kpt #: 108 total cpu time spent up to now is 22.9 secs Computing kpt #: 109 total cpu time spent up to now is 23.1 secs Computing kpt #: 110 total cpu time spent up to now is 23.3 secs Computing kpt #: 111 total cpu time spent up to now is 23.5 secs Computing kpt #: 112 total cpu time spent up to now is 23.7 secs Computing kpt #: 113 total cpu time spent up to now is 23.9 secs Computing kpt #: 114 total cpu time spent up to now is 24.1 secs Computing kpt #: 115 total cpu time spent up to now is 24.3 secs Computing kpt #: 116 total cpu time spent up to now is 24.5 secs Computing kpt #: 117 total cpu time spent up to now is 24.7 secs Computing kpt #: 118 total cpu time spent up to now is 24.9 secs Computing kpt #: 119 total cpu time spent up to now is 25.1 secs Computing kpt #: 120 total cpu time spent up to now is 25.3 secs Computing kpt #: 121 total cpu time spent up to now is 25.5 secs Computing kpt #: 122 total cpu time spent up to now is 25.7 secs Computing kpt #: 123 total cpu time spent up to now is 25.9 secs Computing kpt #: 124 total cpu time spent up to now is 26.1 secs Computing kpt #: 125 total cpu time spent up to now is 26.3 secs Computing kpt #: 126 total cpu time spent up to now is 26.5 secs Computing kpt #: 127 total cpu time spent up to now is 26.7 secs Computing kpt #: 128 total cpu time spent up to now is 26.9 secs Computing kpt #: 129 total cpu time spent up to now is 27.1 secs Computing kpt #: 130 total cpu time spent up to now is 27.3 secs Computing kpt #: 131 total cpu time spent up to now is 27.5 secs Computing kpt #: 132 total cpu time spent up to now is 27.7 secs Computing kpt #: 133 total cpu time spent up to now is 27.9 secs Computing kpt #: 134 total cpu time spent up to now is 28.2 secs Computing kpt #: 135 total cpu time spent up to now is 28.4 secs Computing kpt #: 136 total cpu time spent up to now is 28.6 secs Computing kpt #: 137 total cpu time spent up to now is 28.9 secs Computing kpt #: 138 total cpu time spent up to now is 29.1 secs Computing kpt #: 139 total cpu time spent up to now is 29.3 secs Computing kpt #: 140 total cpu time spent up to now is 29.6 secs Computing kpt #: 141 total cpu time spent up to now is 29.9 secs Computing kpt #: 142 total cpu time spent up to now is 30.2 secs Computing kpt #: 143 total cpu time spent up to now is 30.6 secs Computing kpt #: 144 total cpu time spent up to now is 30.9 secs Computing kpt #: 145 total cpu time spent up to now is 31.4 secs Computing kpt #: 146 total cpu time spent up to now is 31.7 secs Computing kpt #: 147 total cpu time spent up to now is 31.9 secs Computing kpt #: 148 total cpu time spent up to now is 32.2 secs Computing kpt #: 149 total cpu time spent up to now is 32.4 secs Computing kpt #: 150 total cpu time spent up to now is 32.6 secs Computing kpt #: 151 total cpu time spent up to now is 32.9 secs Computing kpt #: 152 total cpu time spent up to now is 33.1 secs Computing kpt #: 153 total cpu time spent up to now is 33.3 secs Computing kpt #: 154 total cpu time spent up to now is 33.6 secs Computing kpt #: 155 total cpu time spent up to now is 33.8 secs Computing kpt #: 156 total cpu time spent up to now is 34.0 secs Computing kpt #: 157 total cpu time spent up to now is 34.2 secs Computing kpt #: 158 total cpu time spent up to now is 34.4 secs Computing kpt #: 159 total cpu time spent up to now is 34.6 secs Computing kpt #: 160 total cpu time spent up to now is 34.8 secs Computing kpt #: 161 total cpu time spent up to now is 35.0 secs Computing kpt #: 162 total cpu time spent up to now is 35.3 secs Computing kpt #: 163 total cpu time spent up to now is 35.4 secs Computing kpt #: 164 total cpu time spent up to now is 35.6 secs Computing kpt #: 165 total cpu time spent up to now is 35.8 secs Computing kpt #: 166 total cpu time spent up to now is 36.0 secs Computing kpt #: 167 total cpu time spent up to now is 36.2 secs Computing kpt #: 168 total cpu time spent up to now is 36.4 secs Computing kpt #: 169 total cpu time spent up to now is 36.6 secs Computing kpt #: 170 total cpu time spent up to now is 36.8 secs Computing kpt #: 171 total cpu time spent up to now is 37.0 secs Computing kpt #: 172 total cpu time spent up to now is 37.2 secs Computing kpt #: 173 total cpu time spent up to now is 37.4 secs Computing kpt #: 174 total cpu time spent up to now is 37.6 secs Computing kpt #: 175 total cpu time spent up to now is 37.7 secs Computing kpt #: 176 total cpu time spent up to now is 37.9 secs Computing kpt #: 177 total cpu time spent up to now is 38.1 secs Computing kpt #: 178 total cpu time spent up to now is 38.3 secs Computing kpt #: 179 total cpu time spent up to now is 38.5 secs Computing kpt #: 180 total cpu time spent up to now is 38.7 secs Computing kpt #: 181 total cpu time spent up to now is 38.9 secs Computing kpt #: 182 total cpu time spent up to now is 39.1 secs Computing kpt #: 183 total cpu time spent up to now is 39.3 secs Computing kpt #: 184 total cpu time spent up to now is 39.4 secs Computing kpt #: 185 total cpu time spent up to now is 39.6 secs Computing kpt #: 186 total cpu time spent up to now is 39.8 secs Computing kpt #: 187 total cpu time spent up to now is 40.0 secs Computing kpt #: 188 total cpu time spent up to now is 40.2 secs Computing kpt #: 189 total cpu time spent up to now is 40.4 secs Computing kpt #: 190 total cpu time spent up to now is 40.7 secs Computing kpt #: 191 total cpu time spent up to now is 40.9 secs Computing kpt #: 192 total cpu time spent up to now is 41.1 secs Computing kpt #: 193 total cpu time spent up to now is 41.4 secs Computing kpt #: 194 total cpu time spent up to now is 41.6 secs Computing kpt #: 195 total cpu time spent up to now is 41.8 secs Computing kpt #: 196 total cpu time spent up to now is 42.0 secs Computing kpt #: 197 total cpu time spent up to now is 42.3 secs Computing kpt #: 198 total cpu time spent up to now is 42.5 secs Computing kpt #: 199 total cpu time spent up to now is 42.7 secs Computing kpt #: 200 total cpu time spent up to now is 43.0 secs Computing kpt #: 201 total cpu time spent up to now is 43.2 secs Computing kpt #: 202 total cpu time spent up to now is 43.4 secs Computing kpt #: 203 total cpu time spent up to now is 43.7 secs Computing kpt #: 204 total cpu time spent up to now is 43.9 secs Computing kpt #: 205 total cpu time spent up to now is 44.1 secs Computing kpt #: 206 total cpu time spent up to now is 44.4 secs Computing kpt #: 207 total cpu time spent up to now is 44.6 secs Computing kpt #: 208 total cpu time spent up to now is 44.8 secs Computing kpt #: 209 total cpu time spent up to now is 45.1 secs Computing kpt #: 210 total cpu time spent up to now is 45.3 secs Computing kpt #: 211 total cpu time spent up to now is 45.6 secs Computing kpt #: 212 total cpu time spent up to now is 45.9 secs Computing kpt #: 213 total cpu time spent up to now is 46.2 secs Computing kpt #: 214 total cpu time spent up to now is 46.5 secs Computing kpt #: 215 total cpu time spent up to now is 46.7 secs Computing kpt #: 216 total cpu time spent up to now is 47.0 secs Computing kpt #: 217 total cpu time spent up to now is 47.2 secs Computing kpt #: 218 total cpu time spent up to now is 47.5 secs Computing kpt #: 219 total cpu time spent up to now is 47.7 secs Computing kpt #: 220 total cpu time spent up to now is 48.0 secs Computing kpt #: 221 total cpu time spent up to now is 48.2 secs Computing kpt #: 222 total cpu time spent up to now is 48.4 secs Computing kpt #: 223 total cpu time spent up to now is 48.7 secs Computing kpt #: 224 total cpu time spent up to now is 48.9 secs Computing kpt #: 225 total cpu time spent up to now is 49.1 secs Computing kpt #: 226 total cpu time spent up to now is 49.3 secs Computing kpt #: 227 total cpu time spent up to now is 49.6 secs Computing kpt #: 228 total cpu time spent up to now is 49.8 secs Computing kpt #: 229 total cpu time spent up to now is 50.0 secs Computing kpt #: 230 total cpu time spent up to now is 50.2 secs Computing kpt #: 231 total cpu time spent up to now is 50.4 secs Computing kpt #: 232 total cpu time spent up to now is 50.6 secs Computing kpt #: 233 total cpu time spent up to now is 50.9 secs Computing kpt #: 234 total cpu time spent up to now is 51.1 secs Computing kpt #: 235 total cpu time spent up to now is 51.3 secs Computing kpt #: 236 total cpu time spent up to now is 51.5 secs Computing kpt #: 237 total cpu time spent up to now is 51.7 secs Computing kpt #: 238 total cpu time spent up to now is 52.0 secs Computing kpt #: 239 total cpu time spent up to now is 52.2 secs Computing kpt #: 240 total cpu time spent up to now is 52.4 secs Computing kpt #: 241 total cpu time spent up to now is 52.6 secs Computing kpt #: 242 total cpu time spent up to now is 52.8 secs Computing kpt #: 243 total cpu time spent up to now is 53.1 secs Computing kpt #: 244 total cpu time spent up to now is 53.3 secs Computing kpt #: 245 total cpu time spent up to now is 53.5 secs Computing kpt #: 246 total cpu time spent up to now is 53.8 secs Computing kpt #: 247 total cpu time spent up to now is 54.0 secs Computing kpt #: 248 total cpu time spent up to now is 54.2 secs Computing kpt #: 249 total cpu time spent up to now is 54.5 secs Computing kpt #: 250 total cpu time spent up to now is 54.8 secs Computing kpt #: 251 total cpu time spent up to now is 55.1 secs Computing kpt #: 252 total cpu time spent up to now is 55.4 secs Computing kpt #: 253 total cpu time spent up to now is 55.7 secs Computing kpt #: 254 total cpu time spent up to now is 56.1 secs Computing kpt #: 255 total cpu time spent up to now is 56.8 secs Computing kpt #: 256 total cpu time spent up to now is 57.3 secs Computing kpt #: 257 total cpu time spent up to now is 57.6 secs Computing kpt #: 258 total cpu time spent up to now is 57.8 secs Computing kpt #: 259 total cpu time spent up to now is 58.0 secs Computing kpt #: 260 total cpu time spent up to now is 58.3 secs Computing kpt #: 261 total cpu time spent up to now is 58.5 secs Computing kpt #: 262 total cpu time spent up to now is 58.7 secs Computing kpt #: 263 total cpu time spent up to now is 58.9 secs Computing kpt #: 264 total cpu time spent up to now is 59.2 secs Computing kpt #: 265 total cpu time spent up to now is 59.4 secs Computing kpt #: 266 total cpu time spent up to now is 59.6 secs Computing kpt #: 267 total cpu time spent up to now is 59.9 secs Computing kpt #: 268 total cpu time spent up to now is 60.1 secs Computing kpt #: 269 total cpu time spent up to now is 60.3 secs Computing kpt #: 270 total cpu time spent up to now is 60.5 secs Computing kpt #: 271 total cpu time spent up to now is 60.8 secs Computing kpt #: 272 total cpu time spent up to now is 61.0 secs Computing kpt #: 273 total cpu time spent up to now is 61.2 secs Computing kpt #: 274 total cpu time spent up to now is 61.4 secs Computing kpt #: 275 total cpu time spent up to now is 61.6 secs Computing kpt #: 276 total cpu time spent up to now is 61.8 secs Computing kpt #: 277 total cpu time spent up to now is 62.0 secs Computing kpt #: 278 total cpu time spent up to now is 62.2 secs Computing kpt #: 279 total cpu time spent up to now is 62.4 secs Computing kpt #: 280 total cpu time spent up to now is 62.6 secs Computing kpt #: 281 total cpu time spent up to now is 63.1 secs Computing kpt #: 282 total cpu time spent up to now is 63.3 secs Computing kpt #: 283 total cpu time spent up to now is 63.5 secs Computing kpt #: 284 total cpu time spent up to now is 63.7 secs Computing kpt #: 285 total cpu time spent up to now is 63.9 secs Computing kpt #: 286 total cpu time spent up to now is 64.1 secs Computing kpt #: 287 total cpu time spent up to now is 64.3 secs Computing kpt #: 288 total cpu time spent up to now is 64.5 secs Computing kpt #: 289 total cpu time spent up to now is 64.6 secs Computing kpt #: 290 total cpu time spent up to now is 64.8 secs Computing kpt #: 291 total cpu time spent up to now is 65.0 secs Computing kpt #: 292 total cpu time spent up to now is 65.2 secs Computing kpt #: 293 total cpu time spent up to now is 65.4 secs Computing kpt #: 294 total cpu time spent up to now is 65.6 secs Computing kpt #: 295 total cpu time spent up to now is 65.8 secs Computing kpt #: 296 total cpu time spent up to now is 66.0 secs Computing kpt #: 297 total cpu time spent up to now is 66.2 secs Computing kpt #: 298 total cpu time spent up to now is 66.4 secs Computing kpt #: 299 total cpu time spent up to now is 66.6 secs Computing kpt #: 300 total cpu time spent up to now is 66.8 secs Computing kpt #: 301 total cpu time spent up to now is 67.0 secs Computing kpt #: 302 total cpu time spent up to now is 67.2 secs Computing kpt #: 303 total cpu time spent up to now is 67.4 secs Computing kpt #: 304 total cpu time spent up to now is 67.6 secs Computing kpt #: 305 total cpu time spent up to now is 67.8 secs Computing kpt #: 306 total cpu time spent up to now is 68.0 secs Computing kpt #: 307 total cpu time spent up to now is 68.2 secs Computing kpt #: 308 total cpu time spent up to now is 68.4 secs Computing kpt #: 309 total cpu time spent up to now is 68.7 secs Computing kpt #: 310 total cpu time spent up to now is 68.9 secs Computing kpt #: 311 total cpu time spent up to now is 69.1 secs Computing kpt #: 312 total cpu time spent up to now is 69.3 secs Computing kpt #: 313 total cpu time spent up to now is 69.5 secs Computing kpt #: 314 total cpu time spent up to now is 69.8 secs Computing kpt #: 315 total cpu time spent up to now is 70.0 secs Computing kpt #: 316 total cpu time spent up to now is 70.3 secs Computing kpt #: 317 total cpu time spent up to now is 70.5 secs Computing kpt #: 318 total cpu time spent up to now is 70.8 secs Computing kpt #: 319 total cpu time spent up to now is 71.1 secs Computing kpt #: 320 total cpu time spent up to now is 71.4 secs Computing kpt #: 321 total cpu time spent up to now is 71.6 secs Computing kpt #: 322 total cpu time spent up to now is 71.9 secs Computing kpt #: 323 total cpu time spent up to now is 72.2 secs Computing kpt #: 324 total cpu time spent up to now is 72.5 secs ethr = 3.33E-08, avg # of iterations = 16.8 total cpu time spent up to now is 72.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3309 PWs) bands (ev): -17.7672 -17.7672 -17.7601 -17.7601 -17.7468 -17.7468 -17.7409 -17.7409 -14.7987 -14.7987 -14.7703 -14.7703 -14.7652 -14.7652 -14.7650 -14.7650 -14.7613 -14.7613 -14.7256 -14.7256 -5.0317 -5.0317 -2.4768 -2.4768 3.4783 3.4783 5.9876 5.9876 6.8188 6.8188 7.1266 7.1266 9.1048 9.1048 10.4881 10.4881 10.5756 10.5756 k = 0.0125 0.0072-0.0000 ( 3309 PWs) bands (ev): -17.7672 -17.7672 -17.7601 -17.7601 -17.7468 -17.7468 -17.7409 -17.7409 -14.7987 -14.7987 -14.7704 -14.7704 -14.7651 -14.7651 -14.7651 -14.7651 -14.7612 -14.7612 -14.7256 -14.7256 -5.0307 -5.0307 -2.4773 -2.4773 3.4793 3.4793 5.9851 5.9851 6.8040 6.8040 7.1355 7.1355 9.0985 9.0985 10.4945 10.4945 10.5666 10.5666 k = 0.0250 0.0144-0.0000 ( 3308 PWs) bands (ev): -17.7672 -17.7672 -17.7601 -17.7601 -17.7468 -17.7468 -17.7409 -17.7409 -14.7987 -14.7987 -14.7705 -14.7705 -14.7652 -14.7652 -14.7649 -14.7649 -14.7610 -14.7610 -14.7257 -14.7257 -5.0278 -5.0278 -2.4788 -2.4788 3.4821 3.4821 5.9776 5.9776 6.7639 6.7639 7.1579 7.1579 9.0802 9.0802 10.5129 10.5129 10.5427 10.5427 k = 0.0375 0.0217-0.0000 ( 3302 PWs) bands (ev): -17.7672 -17.7672 -17.7600 -17.7600 -17.7468 -17.7468 -17.7410 -17.7410 -14.7987 -14.7987 -14.7708 -14.7708 -14.7655 -14.7655 -14.7647 -14.7647 -14.7606 -14.7606 -14.7257 -14.7257 -5.0229 -5.0229 -2.4813 -2.4813 3.4868 3.4868 5.9653 5.9653 6.7068 6.7068 7.1859 7.1859 9.0511 9.0511 10.5047 10.5047 10.5471 10.5471 k = 0.0500 0.0289-0.0000 ( 3302 PWs) bands (ev): -17.7671 -17.7671 -17.7600 -17.7600 -17.7468 -17.7468 -17.7410 -17.7410 -14.7986 -14.7986 -14.7711 -14.7711 -14.7658 -14.7658 -14.7643 -14.7643 -14.7602 -14.7602 -14.7258 -14.7258 -5.0160 -5.0160 -2.4848 -2.4848 3.4934 3.4934 5.9482 5.9482 6.6386 6.6386 7.2138 7.2138 9.0134 9.0134 10.4634 10.4634 10.5899 10.5899 k = 0.0625 0.0361-0.0000 ( 3294 PWs) bands (ev): -17.7670 -17.7670 -17.7599 -17.7599 -17.7468 -17.7468 -17.7411 -17.7411 -14.7985 -14.7985 -14.7714 -14.7714 -14.7661 -14.7661 -14.7640 -14.7640 -14.7597 -14.7597 -14.7259 -14.7259 -5.0073 -5.0073 -2.4894 -2.4894 3.5017 3.5017 5.9267 5.9267 6.5631 6.5631 7.2385 7.2385 8.9692 8.9692 10.4173 10.4173 10.6441 10.6441 k = 0.0750 0.0433-0.0000 ( 3292 PWs) bands (ev): -17.7669 -17.7669 -17.7598 -17.7598 -17.7468 -17.7468 -17.7412 -17.7412 -14.7984 -14.7984 -14.7718 -14.7718 -14.7664 -14.7664 -14.7635 -14.7635 -14.7591 -14.7591 -14.7261 -14.7261 -4.9966 -4.9966 -2.4950 -2.4950 3.5118 3.5118 5.9008 5.9008 6.4825 6.4825 7.2583 7.2583 8.9208 8.9208 10.3679 10.3679 10.7082 10.7082 k = 0.0875 0.0505-0.0000 ( 3278 PWs) bands (ev): -17.7668 -17.7668 -17.7598 -17.7598 -17.7468 -17.7468 -17.7413 -17.7413 -14.7983 -14.7983 -14.7722 -14.7722 -14.7667 -14.7667 -14.7631 -14.7631 -14.7586 -14.7586 -14.7263 -14.7263 -4.9840 -4.9840 -2.5017 -2.5017 3.5236 3.5236 5.8706 5.8706 6.3987 6.3987 7.2723 7.2723 8.8701 8.8701 10.3155 10.3155 10.7808 10.7808 k = 0.1000 0.0577-0.0000 ( 3282 PWs) bands (ev): -17.7667 -17.7667 -17.7597 -17.7597 -17.7468 -17.7468 -17.7414 -17.7414 -14.7982 -14.7982 -14.7726 -14.7726 -14.7670 -14.7670 -14.7627 -14.7627 -14.7580 -14.7580 -14.7264 -14.7264 -4.9695 -4.9695 -2.5095 -2.5095 3.5369 3.5369 5.8363 5.8363 6.3134 6.3134 7.2799 7.2799 8.8186 8.8186 10.2606 10.2606 10.8603 10.8603 k = 0.1125 0.0650-0.0000 ( 3280 PWs) bands (ev): -17.7666 -17.7666 -17.7595 -17.7595 -17.7468 -17.7468 -17.7415 -17.7415 -14.7981 -14.7981 -14.7730 -14.7730 -14.7673 -14.7673 -14.7622 -14.7622 -14.7574 -14.7574 -14.7267 -14.7267 -4.9532 -4.9532 -2.5184 -2.5184 3.5518 3.5518 5.7976 5.7976 6.2281 6.2281 7.2810 7.2810 8.7676 8.7676 10.2033 10.2033 10.9449 10.9449 k = 0.1250 0.0722-0.0000 ( 3276 PWs) bands (ev): -17.7664 -17.7664 -17.7594 -17.7594 -17.7468 -17.7468 -17.7416 -17.7416 -14.7980 -14.7980 -14.7734 -14.7734 -14.7676 -14.7676 -14.7618 -14.7618 -14.7567 -14.7567 -14.7269 -14.7269 -4.9350 -4.9350 -2.5285 -2.5285 3.5681 3.5681 5.7542 5.7542 6.1446 6.1446 7.2753 7.2753 8.7179 8.7179 10.1440 10.1440 11.0325 11.0325 k = 0.1375 0.0794-0.0000 ( 3278 PWs) bands (ev): -17.7663 -17.7663 -17.7593 -17.7593 -17.7468 -17.7468 -17.7418 -17.7418 -14.7978 -14.7978 -14.7738 -14.7738 -14.7678 -14.7678 -14.7614 -14.7614 -14.7561 -14.7561 -14.7271 -14.7271 -4.9150 -4.9150 -2.5398 -2.5398 3.5856 3.5856 5.7052 5.7052 6.0648 6.0648 7.2631 7.2631 8.6696 8.6696 10.0831 10.0831 11.1202 11.1202 k = 0.1500 0.0866-0.0000 ( 3290 PWs) bands (ev): -17.7661 -17.7661 -17.7591 -17.7591 -17.7468 -17.7468 -17.7419 -17.7419 -14.7976 -14.7976 -14.7742 -14.7742 -14.7680 -14.7680 -14.7609 -14.7609 -14.7555 -14.7555 -14.7274 -14.7274 -4.8933 -4.8933 -2.5523 -2.5523 3.6043 3.6043 5.6501 5.6501 5.9907 5.9907 7.2447 7.2447 8.6230 8.6230 10.0210 10.0210 11.2046 11.2046 k = 0.1625 0.0938-0.0000 ( 3286 PWs) bands (ev): -17.7659 -17.7659 -17.7590 -17.7590 -17.7469 -17.7469 -17.7421 -17.7421 -14.7974 -14.7974 -14.7745 -14.7745 -14.7682 -14.7682 -14.7605 -14.7605 -14.7549 -14.7549 -14.7276 -14.7276 -4.8698 -4.8698 -2.5660 -2.5660 3.6239 3.6239 5.5882 5.5882 5.9239 5.9239 7.2207 7.2207 8.5775 8.5775 9.9583 9.9583 11.2813 11.2813 k = 0.1750 0.1010-0.0000 ( 3292 PWs) bands (ev): -17.7657 -17.7657 -17.7588 -17.7588 -17.7469 -17.7469 -17.7423 -17.7423 -14.7973 -14.7973 -14.7749 -14.7749 -14.7684 -14.7684 -14.7601 -14.7601 -14.7543 -14.7543 -14.7279 -14.7279 -4.8446 -4.8446 -2.5811 -2.5811 3.6443 3.6443 5.5199 5.5199 5.8651 5.8651 7.1916 7.1916 8.5326 8.5326 9.8956 9.8956 11.3448 11.3448 k = 0.1875 0.1083-0.0000 ( 3288 PWs) bands (ev): -17.7655 -17.7655 -17.7586 -17.7586 -17.7469 -17.7469 -17.7425 -17.7425 -14.7970 -14.7970 -14.7752 -14.7752 -14.7685 -14.7685 -14.7598 -14.7598 -14.7537 -14.7537 -14.7281 -14.7281 -4.8179 -4.8179 -2.5974 -2.5974 3.6653 3.6653 5.4462 5.4462 5.8143 5.8143 7.1582 7.1582 8.4875 8.4875 9.8335 9.8335 11.3895 11.3895 k = 0.2000 0.1155-0.0000 ( 3288 PWs) bands (ev): -17.7653 -17.7653 -17.7584 -17.7584 -17.7469 -17.7469 -17.7427 -17.7427 -14.7968 -14.7968 -14.7756 -14.7756 -14.7686 -14.7686 -14.7594 -14.7594 -14.7531 -14.7531 -14.7284 -14.7284 -4.7895 -4.7895 -2.6151 -2.6151 3.6866 3.6866 5.3687 5.3687 5.7708 5.7708 7.1213 7.1213 8.4416 8.4416 9.7727 9.7727 11.4111 11.4111 k = 0.2125 0.1227-0.0000 ( 3288 PWs) bands (ev): -17.7651 -17.7651 -17.7582 -17.7582 -17.7470 -17.7470 -17.7429 -17.7429 -14.7966 -14.7966 -14.7759 -14.7759 -14.7687 -14.7687 -14.7591 -14.7591 -14.7525 -14.7525 -14.7286 -14.7286 -4.7596 -4.7596 -2.6341 -2.6341 3.7081 3.7081 5.2891 5.2891 5.7337 5.7337 7.0816 7.0816 8.3938 8.3938 9.7138 9.7138 11.4087 11.4087 k = 0.2250 0.1299-0.0000 ( 3288 PWs) bands (ev): -17.7648 -17.7648 -17.7580 -17.7580 -17.7470 -17.7470 -17.7431 -17.7431 -14.7964 -14.7964 -14.7762 -14.7762 -14.7687 -14.7687 -14.7588 -14.7588 -14.7520 -14.7520 -14.7288 -14.7288 -4.7283 -4.7283 -2.6544 -2.6544 3.7294 3.7294 5.2089 5.2089 5.7024 5.7024 7.0399 7.0399 8.3435 8.3435 9.6573 9.6573 11.3845 11.3845 k = 0.2375 0.1371-0.0000 ( 3286 PWs) bands (ev): -17.7646 -17.7646 -17.7578 -17.7578 -17.7470 -17.7470 -17.7433 -17.7433 -14.7961 -14.7961 -14.7765 -14.7765 -14.7687 -14.7687 -14.7585 -14.7585 -14.7515 -14.7515 -14.7290 -14.7290 -4.6956 -4.6956 -2.6761 -2.6761 3.7504 3.7504 5.1292 5.1292 5.6763 5.6763 6.9969 6.9969 8.2901 8.2901 9.6036 9.6036 11.3432 11.3432 k = 0.2500 0.1443-0.0000 ( 3282 PWs) bands (ev): -17.7643 -17.7643 -17.7575 -17.7575 -17.7471 -17.7471 -17.7436 -17.7436 -14.7959 -14.7959 -14.7768 -14.7768 -14.7687 -14.7687 -14.7583 -14.7583 -14.7510 -14.7510 -14.7292 -14.7292 -4.6616 -4.6616 -2.6992 -2.6992 3.7708 3.7708 5.0510 5.0510 5.6553 5.6553 6.9532 6.9532 8.2331 8.2331 9.5533 9.5533 11.2900 11.2900 k = 0.2625 0.1516-0.0000 ( 3282 PWs) bands (ev): -17.7641 -17.7641 -17.7573 -17.7573 -17.7471 -17.7471 -17.7438 -17.7438 -14.7956 -14.7956 -14.7771 -14.7771 -14.7687 -14.7687 -14.7581 -14.7581 -14.7505 -14.7505 -14.7293 -14.7293 -4.6265 -4.6265 -2.7235 -2.7235 3.7903 3.7903 4.9750 4.9750 5.6393 5.6393 6.9095 6.9095 8.1722 8.1722 9.5064 9.5064 11.2289 11.2289 k = 0.2750 0.1588-0.0000 ( 3290 PWs) bands (ev): -17.7639 -17.7639 -17.7571 -17.7571 -17.7472 -17.7472 -17.7440 -17.7440 -14.7954 -14.7954 -14.7774 -14.7774 -14.7686 -14.7686 -14.7580 -14.7580 -14.7501 -14.7501 -14.7295 -14.7295 -4.5902 -4.5902 -2.7492 -2.7492 3.8086 3.8086 4.9016 4.9016 5.6283 5.6283 6.8661 6.8661 8.1073 8.1073 9.4632 9.4632 11.1635 11.1635 k = 0.2875 0.1660-0.0000 ( 3290 PWs) bands (ev): -17.7636 -17.7636 -17.7568 -17.7568 -17.7473 -17.7473 -17.7443 -17.7443 -14.7951 -14.7951 -14.7776 -14.7776 -14.7685 -14.7685 -14.7579 -14.7579 -14.7497 -14.7497 -14.7296 -14.7296 -4.5530 -4.5530 -2.7761 -2.7761 3.8256 3.8256 4.8313 4.8313 5.6222 5.6222 6.8236 6.8236 8.0386 8.0386 9.4235 9.4235 11.0962 11.0962 k = 0.3000 0.1732-0.0000 ( 3290 PWs) bands (ev): -17.7634 -17.7634 -17.7565 -17.7565 -17.7474 -17.7474 -17.7445 -17.7445 -14.7949 -14.7949 -14.7779 -14.7779 -14.7684 -14.7684 -14.7578 -14.7578 -14.7494 -14.7494 -14.7297 -14.7297 -4.5149 -4.5149 -2.8042 -2.8042 3.8411 3.8411 4.7644 4.7644 5.6213 5.6213 6.7825 6.7825 7.9664 7.9664 9.3875 9.3875 11.0286 11.0286 k = 0.3125 0.1804-0.0000 ( 3290 PWs) bands (ev): -17.7631 -17.7631 -17.7563 -17.7563 -17.7475 -17.7475 -17.7447 -17.7447 -14.7946 -14.7946 -14.7781 -14.7781 -14.7682 -14.7682 -14.7578 -14.7578 -14.7491 -14.7491 -14.7297 -14.7297 -4.4761 -4.4761 -2.8333 -2.8333 3.8549 3.8549 4.7011 4.7011 5.6254 5.6254 6.7430 6.7430 7.8909 7.8909 9.3548 9.3548 10.9621 10.9621 k = 0.3250 0.1876-0.0000 ( 3300 PWs) bands (ev): -17.7629 -17.7629 -17.7560 -17.7560 -17.7476 -17.7476 -17.7449 -17.7449 -14.7944 -14.7944 -14.7784 -14.7784 -14.7680 -14.7680 -14.7579 -14.7579 -14.7488 -14.7488 -14.7297 -14.7297 -4.4368 -4.4368 -2.8634 -2.8634 3.8669 3.8669 4.6417 4.6417 5.6344 5.6344 6.7056 6.7056 7.8126 7.8126 9.3252 9.3252 10.8977 10.8977 k = 0.3375 0.1949-0.0000 ( 3306 PWs) bands (ev): -17.7627 -17.7627 -17.7557 -17.7557 -17.7477 -17.7477 -17.7451 -17.7451 -14.7941 -14.7941 -14.7786 -14.7786 -14.7678 -14.7678 -14.7579 -14.7579 -14.7485 -14.7485 -14.7297 -14.7297 -4.3972 -4.3972 -2.8944 -2.8944 3.8771 3.8771 4.5863 4.5863 5.6483 5.6483 6.6706 6.6706 7.7322 7.7322 9.2987 9.2987 10.8361 10.8361 k = 0.3500 0.2021-0.0000 ( 3310 PWs) bands (ev): -17.7624 -17.7624 -17.7554 -17.7554 -17.7479 -17.7479 -17.7453 -17.7453 -14.7939 -14.7939 -14.7788 -14.7788 -14.7676 -14.7676 -14.7581 -14.7581 -14.7483 -14.7483 -14.7297 -14.7297 -4.3574 -4.3574 -2.9259 -2.9259 3.8855 3.8855 4.5349 4.5349 5.6668 5.6668 6.6383 6.6383 7.6500 7.6500 9.2748 9.2748 10.7777 10.7777 k = 0.3625 0.2093-0.0000 ( 3310 PWs) bands (ev): -17.7622 -17.7622 -17.7551 -17.7551 -17.7481 -17.7481 -17.7455 -17.7455 -14.7937 -14.7937 -14.7790 -14.7790 -14.7673 -14.7673 -14.7582 -14.7582 -14.7481 -14.7481 -14.7296 -14.7296 -4.3178 -4.3178 -2.9579 -2.9579 3.8922 3.8922 4.4877 4.4877 5.6895 5.6895 6.6091 6.6091 7.5668 7.5668 9.2535 9.2535 10.7230 10.7230 k = 0.3750 0.2165-0.0000 ( 3312 PWs) bands (ev): -17.7620 -17.7620 -17.7548 -17.7548 -17.7483 -17.7483 -17.7456 -17.7456 -14.7935 -14.7935 -14.7792 -14.7792 -14.7670 -14.7670 -14.7585 -14.7585 -14.7479 -14.7479 -14.7296 -14.7296 -4.2787 -4.2787 -2.9900 -2.9900 3.8974 3.8974 4.4446 4.4446 5.7159 5.7159 6.5833 6.5833 7.4832 7.4832 9.2346 9.2346 10.6723 10.6723 k = 0.3875 0.2237-0.0000 ( 3308 PWs) bands (ev): -17.7618 -17.7618 -17.7545 -17.7545 -17.7485 -17.7485 -17.7457 -17.7457 -14.7932 -14.7932 -14.7793 -14.7793 -14.7667 -14.7667 -14.7587 -14.7587 -14.7477 -14.7477 -14.7295 -14.7295 -4.2404 -4.2404 -3.0219 -3.0219 3.9011 3.9011 4.4058 4.4058 5.7453 5.7453 6.5614 6.5614 7.3998 7.3998 9.2178 9.2178 10.6259 10.6259 k = 0.4000 0.2309-0.0000 ( 3306 PWs) bands (ev): -17.7617 -17.7617 -17.7542 -17.7542 -17.7488 -17.7488 -17.7458 -17.7458 -14.7931 -14.7931 -14.7795 -14.7795 -14.7664 -14.7664 -14.7590 -14.7590 -14.7476 -14.7476 -14.7294 -14.7294 -4.2033 -4.2033 -3.0532 -3.0532 3.9036 3.9036 4.3712 4.3712 5.7769 5.7769 6.5437 6.5437 7.3172 7.3172 9.2031 9.2031 10.5840 10.5840 k = 0.4125 0.2382-0.0000 ( 3310 PWs) bands (ev): -17.7615 -17.7615 -17.7539 -17.7539 -17.7490 -17.7490 -17.7459 -17.7459 -14.7929 -14.7929 -14.7796 -14.7796 -14.7660 -14.7660 -14.7593 -14.7593 -14.7475 -14.7475 -14.7294 -14.7294 -4.1680 -4.1680 -3.0834 -3.0834 3.9051 3.9051 4.3409 4.3409 5.8098 5.8098 6.5309 6.5309 7.2363 7.2363 9.1903 9.1903 10.5467 10.5467 k = 0.4250 0.2454-0.0000 ( 3312 PWs) bands (ev): -17.7614 -17.7614 -17.7536 -17.7536 -17.7493 -17.7493 -17.7460 -17.7460 -14.7927 -14.7927 -14.7797 -14.7797 -14.7657 -14.7657 -14.7596 -14.7596 -14.7473 -14.7473 -14.7293 -14.7293 -4.1350 -4.1350 -3.1119 -3.1119 3.9058 3.9058 4.3147 4.3147 5.8425 5.8425 6.5234 6.5234 7.1581 7.1581 9.1794 9.1794 10.5141 10.5141 k = 0.4375 0.2526-0.0000 ( 3312 PWs) bands (ev): -17.7613 -17.7613 -17.7534 -17.7534 -17.7496 -17.7496 -17.7461 -17.7461 -14.7926 -14.7926 -14.7798 -14.7798 -14.7654 -14.7654 -14.7600 -14.7600 -14.7473 -14.7473 -14.7292 -14.7292 -4.1050 -4.1050 -3.1381 -3.1381 3.9059 3.9059 4.2926 4.2926 5.8739 5.8739 6.5215 6.5215 7.0835 7.0835 9.1702 9.1702 10.4864 10.4864 k = 0.4500 0.2598-0.0000 ( 3308 PWs) bands (ev): -17.7612 -17.7612 -17.7531 -17.7531 -17.7498 -17.7498 -17.7461 -17.7461 -14.7925 -14.7925 -14.7799 -14.7799 -14.7650 -14.7650 -14.7603 -14.7603 -14.7472 -14.7472 -14.7291 -14.7291 -4.0788 -4.0788 -3.1611 -3.1611 3.9058 3.9058 4.2746 4.2746 5.9022 5.9022 6.5255 6.5255 7.0142 7.0142 9.1628 9.1628 10.4637 10.4637 k = 0.4625 0.2670-0.0000 ( 3300 PWs) bands (ev): -17.7611 -17.7611 -17.7528 -17.7528 -17.7501 -17.7501 -17.7461 -17.7461 -14.7924 -14.7924 -14.7800 -14.7800 -14.7647 -14.7647 -14.7606 -14.7606 -14.7471 -14.7471 -14.7291 -14.7291 -4.0572 -4.0572 -3.1803 -3.1803 3.9054 3.9054 4.2607 4.2607 5.9261 5.9261 6.5347 6.5347 6.9523 6.9523 9.1571 9.1571 10.4459 10.4459 k = 0.4750 0.2742-0.0000 ( 3302 PWs) bands (ev): -17.7610 -17.7610 -17.7526 -17.7526 -17.7503 -17.7503 -17.7462 -17.7462 -14.7923 -14.7923 -14.7800 -14.7800 -14.7644 -14.7644 -14.7608 -14.7608 -14.7471 -14.7471 -14.7291 -14.7291 -4.0411 -4.0411 -3.1947 -3.1947 3.9050 3.9050 4.2508 4.2508 5.9441 5.9441 6.5470 6.5470 6.9013 6.9013 9.1530 9.1530 10.4332 10.4332 k = 0.4875 0.2815-0.0000 ( 3310 PWs) bands (ev): -17.7610 -17.7610 -17.7524 -17.7524 -17.7504 -17.7504 -17.7462 -17.7462 -14.7923 -14.7923 -14.7800 -14.7800 -14.7643 -14.7643 -14.7610 -14.7610 -14.7470 -14.7470 -14.7290 -14.7290 -4.0310 -4.0310 -3.2037 -3.2037 3.9048 3.9048 4.2449 4.2449 5.9554 5.9554 6.5584 6.5584 6.8663 6.8663 9.1506 9.1506 10.4256 10.4256 k = 0.5000 0.2887-0.0000 ( 3298 PWs) bands (ev): -17.7610 -17.7610 -17.7524 -17.7524 -17.7505 -17.7505 -17.7462 -17.7462 -14.7923 -14.7923 -14.7801 -14.7801 -14.7642 -14.7642 -14.7611 -14.7611 -14.7470 -14.7470 -14.7290 -14.7290 -4.0276 -4.0276 -3.2068 -3.2068 3.9047 3.9047 4.2429 4.2429 5.9592 5.9592 6.5632 6.5632 6.8536 6.8536 9.1497 9.1497 10.4230 10.4230 k = 0.5000 0.2887-0.0000 ( 3298 PWs) bands (ev): -17.7610 -17.7610 -17.7524 -17.7524 -17.7505 -17.7505 -17.7462 -17.7462 -14.7923 -14.7923 -14.7801 -14.7801 -14.7642 -14.7642 -14.7611 -14.7611 -14.7470 -14.7470 -14.7290 -14.7290 -4.0276 -4.0276 -3.2068 -3.2068 3.9047 3.9047 4.2429 4.2429 5.9592 5.9592 6.5632 6.5632 6.8536 6.8536 9.1497 9.1497 10.4230 10.4230 k = 0.4931 0.3007-0.0000 ( 3306 PWs) bands (ev): -17.7610 -17.7610 -17.7524 -17.7524 -17.7505 -17.7505 -17.7462 -17.7462 -14.7923 -14.7923 -14.7801 -14.7801 -14.7642 -14.7642 -14.7611 -14.7611 -14.7470 -14.7470 -14.7290 -14.7290 -4.0268 -4.0268 -3.2074 -3.2074 3.9010 3.9010 4.2461 4.2461 5.9591 5.9591 6.5631 6.5631 6.8529 6.8529 9.1445 9.1445 10.4301 10.4301 k = 0.4861 0.3127-0.0000 ( 3302 PWs) bands (ev): -17.7609 -17.7609 -17.7524 -17.7524 -17.7505 -17.7505 -17.7462 -17.7462 -14.7922 -14.7922 -14.7801 -14.7801 -14.7643 -14.7643 -14.7609 -14.7609 -14.7469 -14.7469 -14.7291 -14.7291 -4.0243 -4.0243 -3.2092 -3.2092 3.8903 3.8903 4.2554 4.2554 5.9590 5.9590 6.5630 6.5630 6.8507 6.8507 9.1289 9.1289 10.4512 10.4512 k = 0.4792 0.3248-0.0000 ( 3304 PWs) bands (ev): -17.7609 -17.7609 -17.7524 -17.7524 -17.7505 -17.7505 -17.7462 -17.7462 -14.7922 -14.7922 -14.7802 -14.7802 -14.7645 -14.7645 -14.7608 -14.7608 -14.7468 -14.7468 -14.7292 -14.7292 -4.0202 -4.0202 -3.2122 -3.2122 3.8736 3.8736 4.2697 4.2697 5.9589 5.9589 6.5628 6.5628 6.8470 6.8470 9.1034 9.1034 10.4863 10.4863 k = 0.4722 0.3368-0.0000 ( 3306 PWs) bands (ev): -17.7609 -17.7609 -17.7524 -17.7524 -17.7505 -17.7505 -17.7462 -17.7462 -14.7922 -14.7922 -14.7802 -14.7802 -14.7647 -14.7647 -14.7605 -14.7605 -14.7466 -14.7466 -14.7293 -14.7293 -4.0144 -4.0144 -3.2165 -3.2165 3.8522 3.8522 4.2879 4.2879 5.9589 5.9589 6.5623 6.5623 6.8422 6.8422 9.0688 9.0688 10.5350 10.5350 k = 0.4653 0.3488-0.0000 ( 3306 PWs) bands (ev): -17.7608 -17.7608 -17.7525 -17.7525 -17.7505 -17.7505 -17.7462 -17.7462 -14.7921 -14.7921 -14.7803 -14.7803 -14.7650 -14.7650 -14.7602 -14.7602 -14.7464 -14.7464 -14.7295 -14.7295 -4.0070 -4.0070 -3.2221 -3.2221 3.8272 3.8272 4.3090 4.3090 5.9593 5.9593 6.5613 6.5613 6.8362 6.8362 9.0261 9.0261 10.5970 10.5970 k = 0.4583 0.3608-0.0000 ( 3306 PWs) bands (ev): -17.7607 -17.7607 -17.7525 -17.7525 -17.7505 -17.7505 -17.7462 -17.7462 -14.7921 -14.7921 -14.7804 -14.7804 -14.7653 -14.7653 -14.7598 -14.7598 -14.7461 -14.7461 -14.7297 -14.7297 -3.9980 -3.9980 -3.2289 -3.2289 3.7995 3.7995 4.3320 4.3320 5.9603 5.9603 6.5595 6.5595 6.8293 6.8293 8.9762 8.9762 10.6718 10.6718 k = 0.4514 0.3729-0.0000 ( 3306 PWs) bands (ev): -17.7606 -17.7606 -17.7526 -17.7526 -17.7505 -17.7505 -17.7462 -17.7462 -14.7920 -14.7920 -14.7806 -14.7806 -14.7656 -14.7656 -14.7594 -14.7594 -14.7458 -14.7458 -14.7300 -14.7300 -3.9873 -3.9873 -3.2370 -3.2370 3.7701 3.7701 4.3564 4.3564 5.9621 5.9621 6.5565 6.5565 6.8220 6.8220 8.9205 8.9205 10.7590 10.7590 k = 0.4444 0.3849-0.0000 ( 3308 PWs) bands (ev): -17.7605 -17.7605 -17.7526 -17.7526 -17.7505 -17.7505 -17.7462 -17.7462 -14.7920 -14.7920 -14.7807 -14.7807 -14.7659 -14.7659 -14.7590 -14.7590 -14.7455 -14.7455 -14.7303 -14.7303 -3.9751 -3.9751 -3.2464 -3.2464 3.7394 3.7394 4.3818 4.3818 5.9650 5.9650 6.5521 6.5521 6.8145 6.8145 8.8601 8.8601 10.8580 10.8580 k = 0.4375 0.3969-0.0000 ( 3310 PWs) bands (ev): -17.7604 -17.7604 -17.7527 -17.7527 -17.7505 -17.7505 -17.7463 -17.7463 -14.7919 -14.7919 -14.7808 -14.7808 -14.7663 -14.7663 -14.7585 -14.7585 -14.7451 -14.7451 -14.7306 -14.7306 -3.9613 -3.9613 -3.2571 -3.2571 3.7080 3.7080 4.4076 4.4076 5.9691 5.9691 6.5456 6.5456 6.8072 6.8072 8.7963 8.7963 10.9682 10.9682 k = 0.4306 0.4090-0.0000 ( 3306 PWs) bands (ev): -17.7603 -17.7603 -17.7527 -17.7527 -17.7506 -17.7506 -17.7463 -17.7463 -14.7918 -14.7918 -14.7809 -14.7809 -14.7667 -14.7667 -14.7580 -14.7580 -14.7448 -14.7448 -14.7309 -14.7309 -3.9460 -3.9460 -3.2692 -3.2692 3.6763 3.6763 4.4338 4.4338 5.9746 5.9746 6.5369 6.5369 6.8005 6.8005 8.7304 8.7304 11.0890 11.0890 k = 0.4236 0.4210-0.0000 ( 3302 PWs) bands (ev): -17.7601 -17.7601 -17.7528 -17.7528 -17.7506 -17.7506 -17.7463 -17.7463 -14.7917 -14.7917 -14.7810 -14.7810 -14.7671 -14.7671 -14.7575 -14.7575 -14.7444 -14.7444 -14.7313 -14.7313 -3.9291 -3.9291 -3.2827 -3.2827 3.6448 3.6448 4.4599 4.4599 5.9817 5.9817 6.5255 6.5255 6.7947 6.7947 8.6634 8.6634 11.2198 11.2198 k = 0.4167 0.4330-0.0000 ( 3302 PWs) bands (ev): -17.7600 -17.7600 -17.7529 -17.7529 -17.7506 -17.7506 -17.7463 -17.7463 -14.7916 -14.7916 -14.7812 -14.7812 -14.7675 -14.7675 -14.7569 -14.7569 -14.7441 -14.7441 -14.7317 -14.7317 -3.9108 -3.9108 -3.2976 -3.2976 3.6139 3.6139 4.4859 4.4859 5.9905 5.9905 6.5114 6.5114 6.7899 6.7899 8.5964 8.5964 11.3598 11.3598 k = 0.4097 0.4450-0.0000 ( 3302 PWs) bands (ev): -17.7598 -17.7598 -17.7530 -17.7530 -17.7506 -17.7506 -17.7463 -17.7463 -14.7916 -14.7916 -14.7813 -14.7813 -14.7679 -14.7679 -14.7564 -14.7564 -14.7438 -14.7438 -14.7321 -14.7321 -3.8910 -3.8910 -3.3139 -3.3139 3.5839 3.5839 4.5114 4.5114 6.0010 6.0010 6.4948 6.4948 6.7860 6.7860 8.5306 8.5306 11.5085 11.5085 k = 0.4028 0.4571-0.0000 ( 3300 PWs) bands (ev): -17.7597 -17.7597 -17.7530 -17.7530 -17.7506 -17.7506 -17.7464 -17.7464 -14.7915 -14.7915 -14.7813 -14.7813 -14.7682 -14.7682 -14.7558 -14.7558 -14.7434 -14.7434 -14.7325 -14.7325 -3.8698 -3.8698 -3.3317 -3.3317 3.5551 3.5551 4.5363 4.5363 6.0132 6.0132 6.4760 6.4760 6.7827 6.7827 8.4669 8.4669 11.6653 11.6653 k = 0.3958 0.4691-0.0000 ( 3296 PWs) bands (ev): -17.7595 -17.7595 -17.7531 -17.7531 -17.7506 -17.7506 -17.7464 -17.7464 -14.7914 -14.7914 -14.7814 -14.7814 -14.7686 -14.7686 -14.7553 -14.7553 -14.7431 -14.7431 -14.7329 -14.7329 -3.8472 -3.8472 -3.3509 -3.3509 3.5278 3.5278 4.5603 4.5603 6.0268 6.0268 6.4558 6.4558 6.7795 6.7795 8.4062 8.4062 11.8293 11.8293 k = 0.3889 0.4811-0.0000 ( 3294 PWs) bands (ev): -17.7593 -17.7593 -17.7532 -17.7532 -17.7506 -17.7506 -17.7464 -17.7464 -14.7913 -14.7913 -14.7815 -14.7815 -14.7690 -14.7690 -14.7548 -14.7548 -14.7429 -14.7429 -14.7333 -14.7333 -3.8233 -3.8233 -3.3717 -3.3717 3.5025 3.5025 4.5830 4.5830 6.0416 6.0416 6.4349 6.4349 6.7760 6.7760 8.3495 8.3495 11.9989 11.9989 k = 0.3819 0.4932-0.0000 ( 3288 PWs) bands (ev): -17.7592 -17.7592 -17.7533 -17.7533 -17.7507 -17.7507 -17.7464 -17.7464 -14.7912 -14.7912 -14.7815 -14.7815 -14.7693 -14.7693 -14.7543 -14.7543 -14.7426 -14.7426 -14.7336 -14.7336 -3.7981 -3.7981 -3.3939 -3.3939 3.4793 3.4793 4.6043 4.6043 6.0571 6.0571 6.4142 6.4142 6.7718 6.7718 8.2975 8.2975 12.0409 12.0409 k = 0.3750 0.5052-0.0000 ( 3296 PWs) bands (ev): -17.7591 -17.7591 -17.7534 -17.7534 -17.7507 -17.7507 -17.7464 -17.7464 -14.7912 -14.7912 -14.7816 -14.7816 -14.7696 -14.7696 -14.7538 -14.7538 -14.7424 -14.7424 -14.7339 -14.7339 -3.7717 -3.7717 -3.4176 -3.4176 3.4585 3.4585 4.6237 4.6237 6.0728 6.0728 6.3949 6.3949 6.7663 6.7663 8.2512 8.2512 11.9971 11.9971 k = 0.3681 0.5172-0.0000 ( 3299 PWs) bands (ev): -17.7589 -17.7589 -17.7534 -17.7534 -17.7507 -17.7507 -17.7465 -17.7465 -14.7911 -14.7911 -14.7816 -14.7816 -14.7698 -14.7698 -14.7534 -14.7534 -14.7423 -14.7423 -14.7342 -14.7342 -3.7442 -3.7442 -3.4428 -3.4428 3.4405 3.4405 4.6410 4.6410 6.0877 6.0877 6.3781 6.3781 6.7595 6.7595 8.2111 8.2111 11.9598 11.9598 k = 0.3611 0.5292-0.0000 ( 3299 PWs) bands (ev): -17.7588 -17.7588 -17.7535 -17.7535 -17.7507 -17.7507 -17.7465 -17.7465 -14.7910 -14.7910 -14.7816 -14.7816 -14.7700 -14.7700 -14.7530 -14.7530 -14.7422 -14.7422 -14.7345 -14.7345 -3.7155 -3.7155 -3.4695 -3.4695 3.4253 3.4253 4.6558 4.6558 6.1010 6.1010 6.3648 6.3648 6.7514 6.7514 8.1779 8.1779 11.9293 11.9293 k = 0.3542 0.5413-0.0000 ( 3295 PWs) bands (ev): -17.7587 -17.7587 -17.7535 -17.7535 -17.7508 -17.7508 -17.7465 -17.7465 -14.7910 -14.7910 -14.7816 -14.7816 -14.7702 -14.7702 -14.7527 -14.7527 -14.7421 -14.7421 -14.7347 -14.7347 -3.6858 -3.6858 -3.4976 -3.4976 3.4133 3.4133 4.6677 4.6677 6.1116 6.1116 6.3559 6.3559 6.7425 6.7425 8.1519 8.1519 11.9058 11.9058 k = 0.3472 0.5533-0.0000 ( 3291 PWs) bands (ev): -17.7586 -17.7586 -17.7535 -17.7535 -17.7508 -17.7508 -17.7465 -17.7465 -14.7910 -14.7910 -14.7816 -14.7816 -14.7704 -14.7704 -14.7525 -14.7525 -14.7420 -14.7420 -14.7348 -14.7348 -3.6551 -3.6551 -3.5270 -3.5270 3.4045 3.4045 4.6765 4.6765 6.1190 6.1190 6.3514 6.3514 6.7339 6.7339 8.1333 8.1333 11.8892 11.8892 k = 0.3403 0.5653-0.0000 ( 3291 PWs) bands (ev): -17.7586 -17.7586 -17.7536 -17.7536 -17.7508 -17.7508 -17.7465 -17.7465 -14.7910 -14.7910 -14.7816 -14.7816 -14.7704 -14.7704 -14.7523 -14.7523 -14.7420 -14.7420 -14.7349 -14.7349 -3.6237 -3.6237 -3.5577 -3.5577 3.3992 3.3992 4.6819 4.6819 6.1231 6.1231 6.3502 6.3502 6.7270 6.7270 8.1223 8.1223 11.8792 11.8792 k = 0.3333 0.5774-0.0000 ( 3285 PWs) bands (ev): -17.7586 -17.7586 -17.7536 -17.7536 -17.7508 -17.7508 -17.7465 -17.7465 -14.7909 -14.7909 -14.7816 -14.7816 -14.7705 -14.7705 -14.7523 -14.7523 -14.7420 -14.7420 -14.7349 -14.7349 -3.5968 -3.5968 -3.5844 -3.5844 3.3974 3.3974 4.6837 4.6837 6.1243 6.1243 6.3503 6.3503 6.7242 6.7242 8.1187 8.1187 11.8760 11.8760 k = 0.3333 0.5774-0.0000 ( 3285 PWs) bands (ev): -17.7586 -17.7586 -17.7536 -17.7536 -17.7508 -17.7508 -17.7465 -17.7465 -14.7909 -14.7909 -14.7816 -14.7816 -14.7705 -14.7705 -14.7523 -14.7523 -14.7420 -14.7420 -14.7349 -14.7349 -3.5968 -3.5968 -3.5844 -3.5844 3.3974 3.3974 4.6837 4.6837 6.1243 6.1243 6.3503 6.3503 6.7242 6.7242 8.1187 8.1187 11.8760 11.8760 k = 0.3262 0.5651-0.0000 ( 3291 PWs) bands (ev): -17.7586 -17.7586 -17.7536 -17.7536 -17.7508 -17.7508 -17.7465 -17.7465 -14.7910 -14.7910 -14.7816 -14.7816 -14.7704 -14.7704 -14.7523 -14.7523 -14.7420 -14.7420 -14.7349 -14.7349 -3.6254 -3.6254 -3.5560 -3.5560 3.3993 3.3993 4.6818 4.6818 6.1232 6.1232 6.3495 6.3495 6.7280 6.7280 8.1224 8.1224 11.8793 11.8793 k = 0.3191 0.5528-0.0000 ( 3291 PWs) bands (ev): -17.7586 -17.7586 -17.7536 -17.7536 -17.7508 -17.7508 -17.7465 -17.7465 -14.7910 -14.7910 -14.7816 -14.7816 -14.7703 -14.7703 -14.7525 -14.7525 -14.7420 -14.7420 -14.7348 -14.7348 -3.6607 -3.6607 -3.5215 -3.5215 3.4050 3.4050 4.6762 4.6762 6.1194 6.1194 6.3466 6.3466 6.7403 6.7403 8.1330 8.1330 11.8893 11.8893 k = 0.3121 0.5405-0.0000 ( 3295 PWs) bands (ev): -17.7587 -17.7587 -17.7535 -17.7535 -17.7507 -17.7507 -17.7465 -17.7465 -14.7910 -14.7910 -14.7816 -14.7816 -14.7702 -14.7702 -14.7527 -14.7527 -14.7420 -14.7420 -14.7347 -14.7347 -3.6974 -3.6974 -3.4862 -3.4862 3.4146 3.4146 4.6671 4.6671 6.1121 6.1121 6.3422 6.3422 6.7620 6.7620 8.1500 8.1500 11.9057 11.9057 k = 0.3050 0.5282-0.0000 ( 3291 PWs) bands (ev): -17.7588 -17.7588 -17.7536 -17.7536 -17.7507 -17.7507 -17.7465 -17.7465 -14.7911 -14.7911 -14.7816 -14.7816 -14.7700 -14.7700 -14.7531 -14.7531 -14.7420 -14.7420 -14.7346 -14.7346 -3.7353 -3.7353 -3.4503 -3.4503 3.4279 3.4279 4.6548 4.6548 6.0994 6.0994 6.3393 6.3393 6.7926 6.7926 8.1728 8.1728 11.9283 11.9283 k = 0.2979 0.5159-0.0000 ( 3291 PWs) bands (ev): -17.7590 -17.7590 -17.7536 -17.7536 -17.7506 -17.7506 -17.7464 -17.7464 -14.7911 -14.7911 -14.7816 -14.7816 -14.7698 -14.7698 -14.7535 -14.7535 -14.7419 -14.7419 -14.7345 -14.7345 -3.7742 -3.7742 -3.4139 -3.4139 3.4451 3.4451 4.6397 4.6397 6.0795 6.0795 6.3409 6.3409 6.8311 6.8311 8.2009 8.2009 11.9569 11.9569 k = 0.2908 0.5036-0.0000 ( 3299 PWs) bands (ev): -17.7591 -17.7591 -17.7536 -17.7536 -17.7504 -17.7504 -17.7464 -17.7464 -14.7912 -14.7912 -14.7816 -14.7816 -14.7695 -14.7695 -14.7540 -14.7540 -14.7419 -14.7419 -14.7343 -14.7343 -3.8140 -3.8140 -3.3771 -3.3771 3.4658 3.4658 4.6226 4.6226 6.0517 6.0517 6.3495 6.3495 6.8761 6.8761 8.2337 8.2337 11.9913 11.9913 k = 0.2837 0.4914-0.0000 ( 3307 PWs) bands (ev): -17.7593 -17.7593 -17.7537 -17.7537 -17.7503 -17.7503 -17.7464 -17.7464 -14.7914 -14.7914 -14.7816 -14.7816 -14.7691 -14.7691 -14.7546 -14.7546 -14.7419 -14.7419 -14.7341 -14.7341 -3.8547 -3.8547 -3.3401 -3.3401 3.4900 3.4900 4.6039 4.6039 6.0168 6.0168 6.3653 6.3653 6.9263 6.9263 8.2707 8.2707 12.0312 12.0312 k = 0.2766 0.4791-0.0000 ( 3317 PWs) bands (ev): -17.7595 -17.7595 -17.7538 -17.7538 -17.7501 -17.7501 -17.7463 -17.7463 -14.7915 -14.7915 -14.7815 -14.7815 -14.7688 -14.7688 -14.7552 -14.7552 -14.7419 -14.7419 -14.7340 -14.7340 -3.8961 -3.8961 -3.3028 -3.3028 3.5174 3.5174 4.5844 4.5844 5.9766 5.9766 6.3877 6.3877 6.9809 6.9809 8.3115 8.3115 12.0763 12.0763 k = 0.2695 0.4668-0.0000 ( 3317 PWs) bands (ev): -17.7597 -17.7597 -17.7539 -17.7539 -17.7499 -17.7499 -17.7463 -17.7463 -14.7916 -14.7916 -14.7815 -14.7815 -14.7684 -14.7684 -14.7559 -14.7559 -14.7420 -14.7420 -14.7338 -14.7338 -3.9381 -3.9381 -3.2656 -3.2656 3.5476 3.5476 4.5648 4.5648 5.9327 5.9327 6.4156 6.4156 7.0390 7.0390 8.3555 8.3555 12.1261 12.1261 k = 0.2624 0.4545-0.0000 ( 3313 PWs) bands (ev): -17.7599 -17.7599 -17.7540 -17.7540 -17.7497 -17.7497 -17.7462 -17.7462 -14.7918 -14.7918 -14.7814 -14.7814 -14.7680 -14.7680 -14.7565 -14.7565 -14.7421 -14.7421 -14.7336 -14.7336 -3.9806 -3.9806 -3.2283 -3.2283 3.5803 3.5803 4.5461 4.5461 5.8868 5.8868 6.4479 6.4479 7.0999 7.0999 8.4023 8.4023 12.1798 12.1798 k = 0.2553 0.4422-0.0000 ( 3313 PWs) bands (ev): -17.7602 -17.7602 -17.7542 -17.7542 -17.7495 -17.7495 -17.7462 -17.7462 -14.7920 -14.7920 -14.7813 -14.7813 -14.7675 -14.7675 -14.7572 -14.7572 -14.7422 -14.7422 -14.7333 -14.7333 -4.0236 -4.0236 -3.1912 -3.1912 3.6148 3.6148 4.5290 4.5290 5.8401 5.8401 6.4839 6.4839 7.1633 7.1633 8.4518 8.4518 12.2346 12.2346 k = 0.2482 0.4299-0.0000 ( 3311 PWs) bands (ev): -17.7604 -17.7604 -17.7543 -17.7543 -17.7492 -17.7492 -17.7461 -17.7461 -14.7922 -14.7922 -14.7812 -14.7812 -14.7671 -14.7671 -14.7579 -14.7579 -14.7423 -14.7423 -14.7331 -14.7331 -4.0667 -4.0667 -3.1543 -3.1543 3.6504 3.6504 4.5145 4.5145 5.7936 5.7936 6.5226 6.5226 7.2285 7.2285 8.5035 8.5035 12.2782 12.2782 k = 0.2411 0.4177-0.0000 ( 3315 PWs) bands (ev): -17.7607 -17.7607 -17.7545 -17.7545 -17.7490 -17.7490 -17.7460 -17.7460 -14.7924 -14.7924 -14.7811 -14.7811 -14.7666 -14.7666 -14.7586 -14.7586 -14.7425 -14.7425 -14.7329 -14.7329 -4.1101 -4.1101 -3.1178 -3.1178 3.6863 3.6863 4.5037 4.5037 5.7481 5.7481 6.5636 6.5636 7.2953 7.2953 8.5572 8.5572 12.2743 12.2743 k = 0.2340 0.4054-0.0000 ( 3315 PWs) bands (ev): -17.7609 -17.7609 -17.7547 -17.7547 -17.7488 -17.7488 -17.7459 -17.7459 -14.7926 -14.7926 -14.7809 -14.7809 -14.7661 -14.7661 -14.7592 -14.7592 -14.7428 -14.7428 -14.7327 -14.7327 -4.1535 -4.1535 -3.0817 -3.0817 3.7212 3.7212 4.4979 4.4979 5.7044 5.7044 6.6061 6.6061 7.3631 7.3631 8.6126 8.6126 12.2384 12.2384 k = 0.2270 0.3931-0.0000 ( 3311 PWs) bands (ev): -17.7612 -17.7612 -17.7549 -17.7549 -17.7485 -17.7485 -17.7458 -17.7458 -14.7928 -14.7928 -14.7808 -14.7808 -14.7657 -14.7657 -14.7599 -14.7599 -14.7431 -14.7431 -14.7324 -14.7324 -4.1968 -4.1968 -3.0462 -3.0462 3.7539 3.7539 4.4984 4.4984 5.6630 5.6630 6.6497 6.6497 7.4318 7.4318 8.6697 8.6697 12.1997 12.1997 k = 0.2199 0.3808-0.0000 ( 3299 PWs) bands (ev): -17.7614 -17.7614 -17.7551 -17.7551 -17.7483 -17.7483 -17.7457 -17.7457 -14.7931 -14.7931 -14.7806 -14.7806 -14.7653 -14.7653 -14.7605 -14.7605 -14.7434 -14.7434 -14.7322 -14.7322 -4.2399 -4.2399 -3.0113 -3.0113 3.7830 3.7830 4.5065 4.5065 5.6245 5.6245 6.6940 6.6940 7.5009 7.5009 8.7282 8.7282 12.1647 12.1647 k = 0.2128 0.3685-0.0000 ( 3303 PWs) bands (ev): -17.7617 -17.7617 -17.7554 -17.7554 -17.7481 -17.7481 -17.7456 -17.7456 -14.7933 -14.7933 -14.7804 -14.7804 -14.7650 -14.7650 -14.7610 -14.7610 -14.7438 -14.7438 -14.7320 -14.7320 -4.2827 -4.2827 -2.9771 -2.9771 3.8072 3.8072 4.5234 4.5234 5.5893 5.5893 6.7385 6.7385 7.5701 7.5701 8.7880 8.7880 12.1350 12.1350 k = 0.2057 0.3562-0.0000 ( 3301 PWs) bands (ev): -17.7620 -17.7620 -17.7556 -17.7556 -17.7479 -17.7479 -17.7454 -17.7454 -14.7936 -14.7936 -14.7802 -14.7802 -14.7647 -14.7647 -14.7615 -14.7615 -14.7443 -14.7443 -14.7317 -14.7317 -4.3251 -4.3251 -2.9437 -2.9437 3.8255 3.8255 4.5501 4.5501 5.5580 5.5580 6.7829 6.7829 7.6391 7.6391 8.8490 8.8490 12.1111 12.1111 k = 0.1986 0.3440-0.0000 ( 3305 PWs) bands (ev): -17.7623 -17.7623 -17.7558 -17.7558 -17.7478 -17.7478 -17.7452 -17.7452 -14.7939 -14.7939 -14.7799 -14.7799 -14.7646 -14.7646 -14.7618 -14.7618 -14.7447 -14.7447 -14.7315 -14.7315 -4.3670 -4.3670 -2.9112 -2.9112 3.8374 3.8374 4.5869 4.5869 5.5308 5.5308 6.8269 6.8269 7.7076 7.7076 8.9113 8.9113 12.0929 12.0929 k = 0.1915 0.3317-0.0000 ( 3305 PWs) bands (ev): -17.7625 -17.7625 -17.7560 -17.7560 -17.7476 -17.7476 -17.7450 -17.7450 -14.7941 -14.7941 -14.7796 -14.7796 -14.7646 -14.7646 -14.7619 -14.7619 -14.7452 -14.7452 -14.7313 -14.7313 -4.4083 -4.4083 -2.8796 -2.8796 3.8430 3.8430 4.6335 4.6335 5.5081 5.5081 6.8700 6.8700 7.7753 7.7753 8.9746 8.9746 12.0803 12.0803 k = 0.1844 0.3194-0.0000 ( 3293 PWs) bands (ev): -17.7628 -17.7628 -17.7563 -17.7563 -17.7475 -17.7475 -17.7448 -17.7448 -14.7944 -14.7944 -14.7794 -14.7794 -14.7648 -14.7648 -14.7619 -14.7619 -14.7458 -14.7458 -14.7310 -14.7310 -4.4489 -4.4489 -2.8491 -2.8491 3.8428 3.8428 4.6891 4.6891 5.4902 5.4902 6.9122 6.9122 7.8418 7.8418 9.0391 9.0391 12.0721 12.0721 k = 0.1773 0.3071-0.0000 ( 3291 PWs) bands (ev): -17.7631 -17.7631 -17.7565 -17.7565 -17.7474 -17.7474 -17.7446 -17.7446 -14.7947 -14.7947 -14.7791 -14.7791 -14.7651 -14.7651 -14.7617 -14.7617 -14.7463 -14.7463 -14.7308 -14.7308 -4.4887 -4.4887 -2.8197 -2.8197 3.8375 3.8375 4.7528 4.7528 5.4773 5.4773 6.9530 6.9530 7.9071 7.9071 9.1046 9.1046 12.0659 12.0659 k = 0.1702 0.2948-0.0000 ( 3299 PWs) bands (ev): -17.7633 -17.7633 -17.7568 -17.7568 -17.7473 -17.7473 -17.7444 -17.7444 -14.7949 -14.7949 -14.7788 -14.7788 -14.7655 -14.7655 -14.7615 -14.7615 -14.7469 -14.7469 -14.7305 -14.7305 -4.5276 -4.5276 -2.7914 -2.7914 3.8281 3.8281 4.8234 4.8234 5.4695 5.4695 6.9923 6.9923 7.9707 7.9707 9.1712 9.1712 12.0560 12.0560 k = 0.1631 0.2825-0.0000 ( 3299 PWs) bands (ev): -17.7636 -17.7636 -17.7570 -17.7570 -17.7472 -17.7472 -17.7442 -17.7442 -14.7952 -14.7952 -14.7784 -14.7784 -14.7658 -14.7658 -14.7613 -14.7613 -14.7476 -14.7476 -14.7303 -14.7303 -4.5655 -4.5655 -2.7643 -2.7643 3.8154 3.8154 4.8998 4.8998 5.4669 5.4669 7.0299 7.0299 8.0327 8.0327 9.2388 9.2388 12.0345 12.0345 k = 0.1560 0.2702-0.0000 ( 3303 PWs) bands (ev): -17.7639 -17.7639 -17.7572 -17.7572 -17.7472 -17.7472 -17.7439 -17.7439 -14.7955 -14.7955 -14.7781 -14.7781 -14.7662 -14.7662 -14.7612 -14.7612 -14.7482 -14.7482 -14.7300 -14.7300 -4.6024 -4.6024 -2.7384 -2.7384 3.8000 3.8000 4.9811 4.9811 5.4696 5.4696 7.0656 7.0656 8.0928 8.0928 9.3074 9.3074 11.9981 11.9981 k = 0.1489 0.2580-0.0000 ( 3303 PWs) bands (ev): -17.7641 -17.7641 -17.7574 -17.7574 -17.7471 -17.7471 -17.7437 -17.7437 -14.7957 -14.7957 -14.7777 -14.7777 -14.7665 -14.7665 -14.7610 -14.7610 -14.7489 -14.7489 -14.7297 -14.7297 -4.6381 -4.6381 -2.7137 -2.7137 3.7826 3.7826 5.0664 5.0664 5.4775 5.4775 7.0992 7.0992 8.1510 8.1510 9.3769 9.3769 11.9498 11.9498 k = 0.1418 0.2457-0.0000 ( 3299 PWs) bands (ev): -17.7644 -17.7644 -17.7577 -17.7577 -17.7471 -17.7471 -17.7435 -17.7435 -14.7960 -14.7960 -14.7774 -14.7774 -14.7668 -14.7668 -14.7609 -14.7609 -14.7496 -14.7496 -14.7295 -14.7295 -4.6726 -4.6726 -2.6904 -2.6904 3.7637 3.7637 5.1548 5.1548 5.4905 5.4905 7.1307 7.1307 8.2073 8.2073 9.4472 9.4472 11.8928 11.8928 k = 0.1348 0.2334-0.0000 ( 3299 PWs) bands (ev): -17.7646 -17.7646 -17.7579 -17.7579 -17.7470 -17.7470 -17.7433 -17.7433 -14.7962 -14.7962 -14.7770 -14.7770 -14.7670 -14.7670 -14.7608 -14.7608 -14.7503 -14.7503 -14.7292 -14.7292 -4.7058 -4.7058 -2.6683 -2.6683 3.7437 3.7437 5.2455 5.2455 5.5087 5.5087 7.1598 7.1598 8.2620 8.2620 9.5182 9.5182 11.8284 11.8284 k = 0.1277 0.2211-0.0000 ( 3291 PWs) bands (ev): -17.7649 -17.7649 -17.7581 -17.7581 -17.7470 -17.7470 -17.7430 -17.7430 -14.7964 -14.7964 -14.7766 -14.7766 -14.7672 -14.7672 -14.7608 -14.7608 -14.7510 -14.7510 -14.7289 -14.7289 -4.7377 -4.7377 -2.6475 -2.6475 3.7231 3.7231 5.3373 5.3373 5.5323 5.5323 7.1866 7.1866 8.3150 8.3150 9.5896 9.5896 11.7574 11.7574 k = 0.1206 0.2088-0.0000 ( 3287 PWs) bands (ev): -17.7651 -17.7651 -17.7583 -17.7583 -17.7469 -17.7469 -17.7428 -17.7428 -14.7967 -14.7967 -14.7762 -14.7762 -14.7674 -14.7674 -14.7608 -14.7608 -14.7517 -14.7517 -14.7287 -14.7287 -4.7682 -4.7682 -2.6280 -2.6280 3.7020 3.7020 5.4279 5.4279 5.5626 5.5626 7.2109 7.2109 8.3667 8.3667 9.6612 9.6612 11.6801 11.6801 k = 0.1135 0.1965-0.0000 ( 3281 PWs) bands (ev): -17.7653 -17.7653 -17.7585 -17.7585 -17.7469 -17.7469 -17.7426 -17.7426 -14.7969 -14.7969 -14.7758 -14.7758 -14.7675 -14.7675 -14.7609 -14.7609 -14.7525 -14.7525 -14.7284 -14.7284 -4.7973 -4.7973 -2.6098 -2.6098 3.6809 3.6809 5.5113 5.5113 5.6047 5.6047 7.2325 7.2325 8.4174 8.4174 9.7328 9.7328 11.5970 11.5970 k = 0.1064 0.1843-0.0000 ( 3281 PWs) bands (ev): -17.7655 -17.7655 -17.7587 -17.7587 -17.7469 -17.7469 -17.7424 -17.7424 -14.7971 -14.7971 -14.7754 -14.7754 -14.7676 -14.7676 -14.7610 -14.7610 -14.7532 -14.7532 -14.7281 -14.7281 -4.8248 -4.8248 -2.5929 -2.5929 3.6599 3.6599 5.5758 5.5758 5.6695 5.6695 7.2513 7.2513 8.4674 8.4674 9.8039 9.8039 11.5089 11.5089 k = 0.0993 0.1720-0.0000 ( 3283 PWs) bands (ev): -17.7657 -17.7657 -17.7588 -17.7588 -17.7469 -17.7469 -17.7422 -17.7422 -14.7973 -14.7973 -14.7750 -14.7750 -14.7676 -14.7676 -14.7611 -14.7611 -14.7539 -14.7539 -14.7278 -14.7278 -4.8508 -4.8508 -2.5772 -2.5772 3.6394 3.6394 5.6223 5.6223 5.7548 5.7548 7.2671 7.2671 8.5171 8.5171 9.8743 9.8743 11.4168 11.4168 k = 0.0922 0.1597-0.0000 ( 3291 PWs) bands (ev): -17.7659 -17.7659 -17.7590 -17.7590 -17.7468 -17.7468 -17.7421 -17.7421 -14.7975 -14.7975 -14.7746 -14.7746 -14.7676 -14.7676 -14.7613 -14.7613 -14.7546 -14.7546 -14.7276 -14.7276 -4.8752 -4.8752 -2.5628 -2.5628 3.6195 3.6195 5.6626 5.6626 5.8478 5.8478 7.2798 7.2798 8.5669 8.5669 9.9437 9.9437 11.3220 11.3220 k = 0.0851 0.1474-0.0000 ( 3283 PWs) bands (ev): -17.7661 -17.7661 -17.7592 -17.7592 -17.7468 -17.7468 -17.7419 -17.7419 -14.7977 -14.7977 -14.7742 -14.7742 -14.7675 -14.7675 -14.7616 -14.7616 -14.7553 -14.7553 -14.7273 -14.7273 -4.8979 -4.8979 -2.5496 -2.5496 3.6004 3.6004 5.7013 5.7013 5.9430 5.9430 7.2891 7.2891 8.6169 8.6169 10.0115 10.0115 11.2257 11.2257 k = 0.0780 0.1351-0.0000 ( 3277 PWs) bands (ev): -17.7663 -17.7663 -17.7593 -17.7593 -17.7468 -17.7468 -17.7417 -17.7417 -14.7978 -14.7978 -14.7738 -14.7738 -14.7674 -14.7674 -14.7619 -14.7619 -14.7560 -14.7560 -14.7271 -14.7271 -4.9189 -4.9189 -2.5375 -2.5375 3.5822 3.5822 5.7391 5.7391 6.0383 6.0383 7.2948 7.2948 8.6676 8.6676 10.0776 10.0776 11.1295 11.1295 k = 0.0709 0.1228-0.0000 ( 3285 PWs) bands (ev): -17.7664 -17.7664 -17.7594 -17.7594 -17.7468 -17.7468 -17.7416 -17.7416 -14.7980 -14.7980 -14.7734 -14.7734 -14.7673 -14.7673 -14.7622 -14.7622 -14.7567 -14.7567 -14.7268 -14.7268 -4.9382 -4.9382 -2.5267 -2.5267 3.5652 3.5652 5.7760 5.7760 6.1328 6.1328 7.2964 7.2964 8.7190 8.7190 10.1415 10.1415 11.0350 11.0350 k = 0.0638 0.1106-0.0000 ( 3283 PWs) bands (ev): -17.7666 -17.7666 -17.7596 -17.7596 -17.7468 -17.7468 -17.7415 -17.7415 -14.7981 -14.7981 -14.7730 -14.7730 -14.7671 -14.7671 -14.7625 -14.7625 -14.7574 -14.7574 -14.7266 -14.7266 -4.9558 -4.9558 -2.5170 -2.5170 3.5494 3.5494 5.8116 5.8116 6.2257 6.2257 7.2939 7.2939 8.7709 8.7709 10.2029 10.2029 10.9437 10.9437 k = 0.0567 0.0983-0.0000 ( 3283 PWs) bands (ev): -17.7667 -17.7667 -17.7597 -17.7597 -17.7468 -17.7468 -17.7414 -17.7414 -14.7982 -14.7982 -14.7726 -14.7726 -14.7669 -14.7669 -14.7629 -14.7629 -14.7580 -14.7580 -14.7264 -14.7264 -4.9716 -4.9716 -2.5084 -2.5084 3.5350 3.5350 5.8451 5.8451 6.3165 6.3165 7.2868 7.2868 8.8231 8.8231 10.2616 10.2616 10.8573 10.8573 k = 0.0496 0.0860-0.0000 ( 3279 PWs) bands (ev): -17.7668 -17.7668 -17.7598 -17.7598 -17.7468 -17.7468 -17.7412 -17.7412 -14.7984 -14.7984 -14.7722 -14.7722 -14.7666 -14.7666 -14.7632 -14.7632 -14.7586 -14.7586 -14.7262 -14.7262 -4.9856 -4.9856 -2.5008 -2.5008 3.5221 3.5221 5.8763 5.8763 6.4045 6.4045 7.2750 7.2750 8.8749 8.8749 10.3175 10.3175 10.7771 10.7771 k = 0.0426 0.0737-0.0000 ( 3289 PWs) bands (ev): -17.7669 -17.7669 -17.7599 -17.7599 -17.7468 -17.7468 -17.7412 -17.7412 -14.7985 -14.7985 -14.7718 -14.7718 -14.7663 -14.7663 -14.7636 -14.7636 -14.7592 -14.7592 -14.7261 -14.7261 -4.9978 -4.9978 -2.4944 -2.4944 3.5107 3.5107 5.9043 5.9043 6.4889 6.4889 7.2585 7.2585 8.9254 8.9254 10.3702 10.3702 10.7045 10.7045 k = 0.0355 0.0614-0.0000 ( 3295 PWs) bands (ev): -17.7670 -17.7670 -17.7599 -17.7599 -17.7468 -17.7468 -17.7411 -17.7411 -14.7985 -14.7985 -14.7714 -14.7714 -14.7660 -14.7660 -14.7640 -14.7640 -14.7597 -14.7597 -14.7259 -14.7259 -5.0081 -5.0081 -2.4890 -2.4890 3.5009 3.5009 5.9289 5.9289 6.5690 6.5690 7.2373 7.2373 8.9730 8.9730 10.4197 10.4197 10.6410 10.6410 k = 0.0284 0.0491-0.0000 ( 3303 PWs) bands (ev): -17.7671 -17.7671 -17.7600 -17.7600 -17.7468 -17.7468 -17.7410 -17.7410 -14.7986 -14.7986 -14.7711 -14.7711 -14.7657 -14.7657 -14.7644 -14.7644 -14.7602 -14.7602 -14.7258 -14.7258 -5.0166 -5.0166 -2.4845 -2.4845 3.4928 3.4928 5.9496 5.9496 6.6434 6.6434 7.2122 7.2122 9.0162 9.0162 10.4655 10.4655 10.5876 10.5876 k = 0.0213 0.0369-0.0000 ( 3307 PWs) bands (ev): -17.7672 -17.7672 -17.7600 -17.7600 -17.7468 -17.7468 -17.7410 -17.7410 -14.7987 -14.7987 -14.7708 -14.7708 -14.7655 -14.7655 -14.7647 -14.7647 -14.7607 -14.7607 -14.7257 -14.7257 -5.0232 -5.0232 -2.4811 -2.4811 3.4865 3.4865 5.9660 5.9660 6.7100 6.7100 7.1845 7.1845 9.0529 9.0529 10.5060 10.5060 10.5459 10.5459 k = 0.0142 0.0246-0.0000 ( 3307 PWs) bands (ev): -17.7672 -17.7672 -17.7601 -17.7601 -17.7468 -17.7468 -17.7409 -17.7409 -14.7987 -14.7987 -14.7705 -14.7705 -14.7652 -14.7652 -14.7649 -14.7649 -14.7610 -14.7610 -14.7257 -14.7257 -5.0279 -5.0279 -2.4787 -2.4787 3.4820 3.4820 5.9779 5.9779 6.7656 6.7656 7.1570 7.1570 9.0810 9.0810 10.5120 10.5120 10.5437 10.5437 k = 0.0071 0.0123-0.0000 ( 3309 PWs) bands (ev): -17.7672 -17.7672 -17.7601 -17.7601 -17.7468 -17.7468 -17.7409 -17.7409 -14.7987 -14.7987 -14.7704 -14.7704 -14.7651 -14.7651 -14.7651 -14.7651 -14.7612 -14.7612 -14.7256 -14.7256 -5.0307 -5.0307 -2.4773 -2.4773 3.4792 3.4792 5.9852 5.9852 6.8045 6.8045 7.1352 7.1352 9.0987 9.0987 10.4943 10.4943 10.5669 10.5669 k = 0.0000 0.0000 0.0000 ( 3309 PWs) bands (ev): -17.7672 -17.7672 -17.7601 -17.7601 -17.7468 -17.7468 -17.7409 -17.7409 -14.7987 -14.7987 -14.7703 -14.7703 -14.7652 -14.7652 -14.7650 -14.7650 -14.7613 -14.7613 -14.7256 -14.7256 -5.0317 -5.0317 -2.4768 -2.4768 3.4783 3.4783 5.9876 5.9876 6.8188 6.8188 7.1266 7.1266 9.1048 9.1048 10.4881 10.4881 10.5756 10.5756 k = 0.0000 0.0000 0.0000 ( 3309 PWs) bands (ev): -17.7672 -17.7672 -17.7601 -17.7601 -17.7468 -17.7468 -17.7409 -17.7409 -14.7987 -14.7987 -14.7703 -14.7703 -14.7652 -14.7652 -14.7650 -14.7650 -14.7613 -14.7613 -14.7256 -14.7256 -5.0317 -5.0317 -2.4768 -2.4768 3.4783 3.4783 5.9876 5.9876 6.8188 6.8188 7.1266 7.1266 9.1048 9.1048 10.4881 10.4881 10.5756 10.5756 k = 0.0000 0.0000 0.0141 ( 3297 PWs) bands (ev): -17.7672 -17.7672 -17.7601 -17.7601 -17.7468 -17.7468 -17.7409 -17.7409 -14.7987 -14.7987 -14.7706 -14.7706 -14.7654 -14.7654 -14.7649 -14.7649 -14.7609 -14.7609 -14.7257 -14.7257 -5.0306 -5.0306 -2.4794 -2.4794 3.4814 3.4814 5.9890 5.9890 6.8172 6.8172 7.1278 7.1278 9.1039 9.1039 10.4915 10.4915 10.5523 10.5523 k = 0.0000 0.0000 0.0281 ( 3291 PWs) bands (ev): -17.7672 -17.7672 -17.7601 -17.7601 -17.7468 -17.7468 -17.7410 -17.7410 -14.7986 -14.7986 -14.7713 -14.7713 -14.7663 -14.7663 -14.7642 -14.7642 -14.7600 -14.7600 -14.7258 -14.7258 -5.0271 -5.0271 -2.4873 -2.4873 3.4906 3.4906 5.9933 5.9933 6.8123 6.8123 7.1316 7.1316 9.1014 9.1014 10.4906 10.4906 10.5017 10.5017 k = 0.0000 0.0000 0.0422 ( 3303 PWs) bands (ev): -17.7671 -17.7671 -17.7600 -17.7600 -17.7469 -17.7469 -17.7410 -17.7410 -14.7983 -14.7983 -14.7721 -14.7721 -14.7673 -14.7673 -14.7633 -14.7633 -14.7590 -14.7590 -14.7260 -14.7260 -5.0214 -5.0214 -2.5005 -2.5005 3.5059 3.5059 6.0004 6.0004 6.8041 6.8041 7.1378 7.1378 9.0970 9.0970 10.4048 10.4048 10.5186 10.5186 k = 0.0000 0.0000 0.0563 ( 3303 PWs) bands (ev): -17.7670 -17.7670 -17.7600 -17.7600 -17.7469 -17.7469 -17.7412 -17.7412 -14.7980 -14.7980 -14.7731 -14.7731 -14.7685 -14.7685 -14.7622 -14.7622 -14.7579 -14.7579 -14.7264 -14.7264 -5.0135 -5.0135 -2.5187 -2.5187 3.5270 3.5270 6.0104 6.0104 6.7927 6.7927 7.1465 7.1465 9.0909 9.0909 10.3050 10.3050 10.5423 10.5423 k = 0.0000 0.0000 0.0704 ( 3297 PWs) bands (ev): -17.7668 -17.7668 -17.7599 -17.7599 -17.7470 -17.7470 -17.7413 -17.7413 -14.7976 -14.7976 -14.7742 -14.7742 -14.7697 -14.7697 -14.7611 -14.7611 -14.7567 -14.7567 -14.7268 -14.7268 -5.0032 -5.0032 -2.5418 -2.5418 3.5540 3.5540 6.0232 6.0232 6.7779 6.7779 7.1576 7.1576 9.0829 9.0829 10.1968 10.1968 10.5727 10.5727 k = 0.0000 0.0000 0.0844 ( 3309 PWs) bands (ev): -17.7666 -17.7666 -17.7598 -17.7598 -17.7471 -17.7471 -17.7415 -17.7415 -14.7971 -14.7971 -14.7752 -14.7752 -14.7708 -14.7708 -14.7600 -14.7600 -14.7556 -14.7556 -14.7273 -14.7273 -4.9907 -4.9907 -2.5696 -2.5696 3.5864 3.5864 6.0389 6.0389 6.7599 6.7599 7.1712 7.1712 9.0730 9.0730 10.0832 10.0832 10.6098 10.6098 k = 0.0000 0.0000 0.0985 ( 3309 PWs) bands (ev): -17.7664 -17.7664 -17.7597 -17.7597 -17.7472 -17.7472 -17.7417 -17.7417 -14.7965 -14.7965 -14.7762 -14.7762 -14.7720 -14.7720 -14.7588 -14.7588 -14.7544 -14.7544 -14.7279 -14.7279 -4.9760 -4.9760 -2.6020 -2.6020 3.6242 3.6242 6.0573 6.0573 6.7386 6.7386 7.1873 7.1873 9.0613 9.0613 9.9659 9.9659 10.6536 10.6536 k = 0.0000 0.0000 0.1126 ( 3309 PWs) bands (ev): -17.7661 -17.7661 -17.7596 -17.7596 -17.7473 -17.7473 -17.7419 -17.7419 -14.7958 -14.7958 -14.7772 -14.7772 -14.7732 -14.7732 -14.7577 -14.7577 -14.7533 -14.7533 -14.7286 -14.7286 -4.9590 -4.9590 -2.6386 -2.6386 3.6671 3.6671 6.0787 6.0787 6.7141 6.7141 7.2057 7.2057 9.0474 9.0474 9.8462 9.8462 10.7040 10.7040 k = 0.0000 0.0000 0.1267 ( 3309 PWs) bands (ev): -17.7658 -17.7658 -17.7595 -17.7595 -17.7475 -17.7475 -17.7422 -17.7422 -14.7950 -14.7950 -14.7782 -14.7782 -14.7743 -14.7743 -14.7565 -14.7565 -14.7522 -14.7522 -14.7294 -14.7294 -4.9398 -4.9398 -2.6791 -2.6791 3.7147 3.7147 6.1028 6.1028 6.6863 6.6863 7.2265 7.2265 9.0316 9.0316 9.7250 9.7250 10.7611 10.7611 k = 0.0000 0.0000 0.1407 ( 3309 PWs) bands (ev): -17.7655 -17.7655 -17.7593 -17.7593 -17.7477 -17.7477 -17.7425 -17.7425 -14.7942 -14.7942 -14.7792 -14.7792 -14.7754 -14.7754 -14.7554 -14.7554 -14.7512 -14.7512 -14.7302 -14.7302 -4.9183 -4.9183 -2.7233 -2.7233 3.7667 3.7667 6.1298 6.1298 6.6553 6.6553 7.2496 7.2496 9.0135 9.0135 9.6029 9.6029 10.8246 10.8246 k = 0.0000 0.0000 0.1548 ( 3297 PWs) bands (ev): -17.7652 -17.7652 -17.7591 -17.7591 -17.7478 -17.7478 -17.7428 -17.7428 -14.7932 -14.7932 -14.7802 -14.7802 -14.7765 -14.7765 -14.7543 -14.7543 -14.7502 -14.7502 -14.7312 -14.7312 -4.8947 -4.8947 -2.7708 -2.7708 3.8229 3.8229 6.1596 6.1596 6.6211 6.6211 7.2751 7.2751 8.9933 8.9933 9.4805 9.4805 10.8946 10.8946 k = 0.0000 0.0000 0.1689 ( 3291 PWs) bands (ev): -17.7648 -17.7648 -17.7590 -17.7590 -17.7480 -17.7480 -17.7432 -17.7432 -14.7922 -14.7922 -14.7811 -14.7811 -14.7776 -14.7776 -14.7532 -14.7532 -14.7492 -14.7492 -14.7322 -14.7322 -4.8689 -4.8689 -2.8214 -2.8214 3.8829 3.8829 6.1921 6.1921 6.5837 6.5837 7.3028 7.3028 8.9707 8.9707 9.3580 9.3580 10.9710 10.9710 k = 0.0000 0.0000 0.1829 ( 3291 PWs) bands (ev): -17.7644 -17.7644 -17.7588 -17.7588 -17.7482 -17.7482 -17.7435 -17.7435 -14.7911 -14.7911 -14.7819 -14.7819 -14.7786 -14.7786 -14.7521 -14.7521 -14.7482 -14.7482 -14.7333 -14.7333 -4.8409 -4.8409 -2.8748 -2.8748 3.9464 3.9464 6.2275 6.2275 6.5432 6.5432 7.3327 7.3327 8.9459 8.9459 9.2360 9.2360 11.0535 11.0535 k = 0.0000 0.0000 0.1970 ( 3291 PWs) bands (ev): -17.7639 -17.7639 -17.7586 -17.7586 -17.7485 -17.7485 -17.7440 -17.7440 -14.7900 -14.7900 -14.7828 -14.7828 -14.7796 -14.7796 -14.7511 -14.7511 -14.7473 -14.7473 -14.7345 -14.7345 -4.8108 -4.8108 -2.9306 -2.9306 4.0130 4.0130 6.2656 6.2656 6.4996 6.4996 7.3647 7.3647 8.9187 8.9187 9.1147 9.1147 11.1422 11.1422 k = 0.0000 0.0000 0.2111 ( 3291 PWs) bands (ev): -17.7635 -17.7635 -17.7584 -17.7584 -17.7487 -17.7487 -17.7444 -17.7444 -14.7887 -14.7887 -14.7836 -14.7836 -14.7806 -14.7806 -14.7501 -14.7501 -14.7464 -14.7464 -14.7357 -14.7357 -4.7786 -4.7786 -2.9885 -2.9885 4.0825 4.0825 6.3065 6.3065 6.4529 6.4529 7.3988 7.3988 8.8891 8.8891 8.9944 8.9944 11.2369 11.2369 k = 0.0000 0.0000 0.2252 ( 3291 PWs) bands (ev): -17.7630 -17.7630 -17.7581 -17.7581 -17.7490 -17.7490 -17.7448 -17.7448 -14.7874 -14.7874 -14.7843 -14.7843 -14.7815 -14.7815 -14.7491 -14.7491 -14.7456 -14.7456 -14.7371 -14.7371 -4.7442 -4.7442 -3.0483 -3.0483 4.1546 4.1546 6.3502 6.3502 6.4033 6.4033 7.4350 7.4350 8.8571 8.8571 8.8753 8.8753 11.3373 11.3373 k = 0.0000 0.0000 0.2392 ( 3285 PWs) bands (ev): -17.7625 -17.7625 -17.7579 -17.7579 -17.7492 -17.7492 -17.7453 -17.7453 -14.7861 -14.7861 -14.7850 -14.7850 -14.7824 -14.7824 -14.7481 -14.7481 -14.7448 -14.7448 -14.7384 -14.7384 -4.7079 -4.7079 -3.1096 -3.1096 4.2290 4.2290 6.3507 6.3507 6.3966 6.3966 7.4731 7.4731 8.7577 8.7577 8.8227 8.8227 11.4431 11.4431 k = 0.0000 0.0000 0.2533 ( 3279 PWs) bands (ev): -17.7619 -17.7619 -17.7576 -17.7576 -17.7495 -17.7495 -17.7458 -17.7458 -14.7857 -14.7857 -14.7846 -14.7846 -14.7832 -14.7832 -14.7472 -14.7472 -14.7441 -14.7441 -14.7399 -14.7399 -4.6695 -4.6695 -3.1723 -3.1723 4.3053 4.3053 6.2954 6.2954 6.4458 6.4458 7.5131 7.5131 8.6417 8.6417 8.7861 8.7861 11.5542 11.5542 k = 0.0000 0.0000 0.2674 ( 3291 PWs) bands (ev): -17.7614 -17.7614 -17.7574 -17.7574 -17.7498 -17.7498 -17.7463 -17.7463 -14.7863 -14.7863 -14.7840 -14.7840 -14.7832 -14.7832 -14.7464 -14.7464 -14.7435 -14.7435 -14.7414 -14.7414 -4.6291 -4.6291 -3.2360 -3.2360 4.3834 4.3834 6.2373 6.2373 6.4977 6.4977 7.5549 7.5549 8.5274 8.5274 8.7472 8.7472 11.6700 11.6700 k = 0.0000 0.0000 0.2814 ( 3291 PWs) bands (ev): -17.7608 -17.7608 -17.7571 -17.7571 -17.7501 -17.7501 -17.7469 -17.7469 -14.7868 -14.7868 -14.7847 -14.7847 -14.7816 -14.7816 -14.7456 -14.7456 -14.7429 -14.7429 -14.7429 -14.7429 -4.5868 -4.5868 -3.3005 -3.3005 4.4629 4.4629 6.1765 6.1765 6.5523 6.5523 7.5984 7.5984 8.4151 8.4151 8.7061 8.7061 11.7902 11.7902 k = 0.0000 0.0000 0.2955 ( 3285 PWs) bands (ev): -17.7602 -17.7602 -17.7568 -17.7568 -17.7503 -17.7503 -17.7474 -17.7474 -14.7873 -14.7873 -14.7854 -14.7854 -14.7800 -14.7800 -14.7448 -14.7448 -14.7445 -14.7445 -14.7423 -14.7423 -4.5426 -4.5426 -3.3656 -3.3656 4.5437 4.5437 6.1133 6.1133 6.6096 6.6096 7.6436 7.6436 8.3047 8.3047 8.6630 8.6630 11.9140 11.9140 k = 0.0000 0.0000 0.3096 ( 3297 PWs) bands (ev): -17.7596 -17.7596 -17.7565 -17.7565 -17.7507 -17.7507 -17.7480 -17.7480 -14.7878 -14.7878 -14.7860 -14.7860 -14.7784 -14.7784 -14.7462 -14.7462 -14.7441 -14.7441 -14.7419 -14.7419 -4.4965 -4.4965 -3.4311 -3.4311 4.6254 4.6254 6.0477 6.0477 6.6696 6.6696 7.6902 7.6902 8.1965 8.1965 8.6180 8.6180 12.0406 12.0406 k = 0.0000 0.0000 0.3237 ( 3309 PWs) bands (ev): -17.7590 -17.7590 -17.7562 -17.7562 -17.7510 -17.7510 -17.7486 -17.7486 -14.7881 -14.7881 -14.7866 -14.7866 -14.7767 -14.7767 -14.7479 -14.7479 -14.7435 -14.7435 -14.7414 -14.7414 -4.4486 -4.4486 -3.4968 -3.4968 4.7079 4.7079 5.9798 5.9798 6.7323 6.7323 7.7382 7.7382 8.0906 8.0906 8.5712 8.5712 12.1688 12.1688 k = 0.0000 0.0000 0.3377 ( 3309 PWs) bands (ev): -17.7584 -17.7584 -17.7559 -17.7559 -17.7513 -17.7513 -17.7492 -17.7492 -14.7885 -14.7885 -14.7871 -14.7871 -14.7750 -14.7750 -14.7496 -14.7496 -14.7429 -14.7429 -14.7411 -14.7411 -4.3990 -4.3990 -3.5624 -3.5624 4.7910 4.7910 5.9097 5.9097 6.7976 6.7976 7.7875 7.7875 7.9869 7.9869 8.5228 8.5228 12.2973 12.2973 k = 0.0000 0.0000 0.3518 ( 3310 PWs) bands (ev): -17.7577 -17.7577 -17.7556 -17.7556 -17.7516 -17.7516 -17.7498 -17.7498 -14.7888 -14.7888 -14.7876 -14.7876 -14.7732 -14.7732 -14.7514 -14.7514 -14.7423 -14.7423 -14.7408 -14.7408 -4.3476 -4.3476 -3.6278 -3.6278 4.8745 4.8745 5.8377 5.8377 6.8657 6.8657 7.8379 7.8379 7.8855 7.8855 8.4731 8.4731 12.4238 12.4238 k = 0.0000 0.0000 0.3659 ( 3310 PWs) bands (ev): -17.7571 -17.7571 -17.7553 -17.7553 -17.7520 -17.7520 -17.7505 -17.7505 -14.7890 -14.7890 -14.7880 -14.7880 -14.7715 -14.7715 -14.7531 -14.7531 -14.7419 -14.7419 -14.7406 -14.7406 -4.2946 -4.2946 -3.6929 -3.6929 4.9581 4.9581 5.7638 5.7638 6.9364 6.9364 7.7866 7.7866 7.8893 7.8893 8.4221 8.4221 12.5457 12.5457 k = 0.0000 0.0000 0.3800 ( 3316 PWs) bands (ev): -17.7564 -17.7564 -17.7550 -17.7550 -17.7523 -17.7523 -17.7511 -17.7511 -14.7892 -14.7892 -14.7884 -14.7884 -14.7697 -14.7697 -14.7550 -14.7550 -14.7414 -14.7414 -14.7404 -14.7404 -4.2401 -4.2401 -3.7574 -3.7574 5.0417 5.0417 5.6883 5.6883 7.0097 7.0097 7.6901 7.6901 7.9416 7.9416 8.3701 8.3701 12.6591 12.6591 k = 0.0000 0.0000 0.3940 ( 3328 PWs) bands (ev): -17.7557 -17.7557 -17.7546 -17.7546 -17.7526 -17.7526 -17.7518 -17.7518 -14.7893 -14.7893 -14.7887 -14.7887 -14.7679 -14.7679 -14.7568 -14.7568 -14.7411 -14.7411 -14.7403 -14.7403 -4.1840 -4.1840 -3.8213 -3.8213 5.1250 5.1250 5.6111 5.6111 7.0856 7.0856 7.5961 7.5961 7.9946 7.9946 8.3173 8.3173 12.7594 12.7594 k = 0.0000 0.0000 0.4081 ( 3328 PWs) bands (ev): -17.7551 -17.7551 -17.7543 -17.7543 -17.7530 -17.7530 -17.7524 -17.7524 -14.7893 -14.7893 -14.7889 -14.7889 -14.7660 -14.7660 -14.7586 -14.7586 -14.7408 -14.7408 -14.7403 -14.7403 -4.1266 -4.1266 -3.8844 -3.8844 5.2080 5.2080 5.5326 5.5326 7.1642 7.1642 7.5046 7.5046 8.0481 8.0481 8.2639 8.2639 12.8416 12.8416 k = 0.0000 0.0000 0.4222 ( 3310 PWs) bands (ev): -17.7544 -17.7544 -17.7540 -17.7540 -17.7533 -17.7533 -17.7531 -17.7531 -14.7893 -14.7893 -14.7891 -14.7891 -14.7642 -14.7642 -14.7605 -14.7605 -14.7406 -14.7406 -14.7403 -14.7403 -4.0678 -4.0678 -3.9466 -3.9466 5.2904 5.2904 5.4529 5.4529 7.2454 7.2454 7.4156 7.4156 8.1020 8.1020 8.2101 8.2101 12.9013 12.9013 k = 0.0000 0.0000 0.4362 ( 3310 PWs) bands (ev): -17.7537 -17.7537 -17.7537 -17.7537 -17.7536 -17.7536 -17.7536 -17.7536 -14.7892 -14.7892 -14.7892 -14.7892 -14.7623 -14.7623 -14.7623 -14.7623 -14.7404 -14.7404 -14.7404 -14.7404 -4.0078 -4.0078 -4.0078 -4.0078 5.3721 5.3721 5.3721 5.3721 7.3292 7.3292 7.3292 7.3292 8.1560 8.1560 8.1560 8.1560 12.9361 12.9361 k = 0.0000 0.0000 0.4362 ( 3310 PWs) bands (ev): -17.7537 -17.7537 -17.7537 -17.7537 -17.7536 -17.7536 -17.7536 -17.7536 -14.7892 -14.7892 -14.7892 -14.7892 -14.7623 -14.7623 -14.7623 -14.7623 -14.7404 -14.7404 -14.7404 -14.7404 -4.0078 -4.0078 -4.0078 -4.0078 5.3721 5.3721 5.3721 5.3721 7.3292 7.3292 7.3292 7.3292 8.1560 8.1560 8.1560 8.1560 12.9361 12.9361 k = 0.0125 0.0072 0.4362 ( 3312 PWs) bands (ev): -17.7540 -17.7540 -17.7540 -17.7540 -17.7534 -17.7534 -17.7534 -17.7534 -14.7892 -14.7892 -14.7892 -14.7892 -14.7623 -14.7623 -14.7623 -14.7623 -14.7404 -14.7404 -14.7404 -14.7404 -4.0071 -4.0071 -4.0071 -4.0071 5.3672 5.3672 5.3672 5.3672 7.3262 7.3262 7.3262 7.3262 8.1600 8.1600 8.1600 8.1600 12.9256 12.9256 k = 0.0250 0.0144 0.4362 ( 3316 PWs) bands (ev): -17.7543 -17.7543 -17.7543 -17.7543 -17.7531 -17.7531 -17.7531 -17.7531 -14.7892 -14.7892 -14.7892 -14.7892 -14.7623 -14.7623 -14.7623 -14.7623 -14.7404 -14.7404 -14.7404 -14.7404 -4.0052 -4.0052 -4.0052 -4.0052 5.3525 5.3525 5.3525 5.3525 7.3174 7.3174 7.3174 7.3174 8.1715 8.1715 8.1715 8.1715 12.8957 12.8957 k = 0.0375 0.0217 0.4362 ( 3316 PWs) bands (ev): -17.7546 -17.7546 -17.7546 -17.7546 -17.7527 -17.7527 -17.7527 -17.7527 -14.7891 -14.7891 -14.7891 -14.7891 -14.7624 -14.7624 -14.7624 -14.7624 -14.7404 -14.7404 -14.7404 -14.7404 -4.0020 -4.0020 -4.0020 -4.0020 5.3284 5.3284 5.3284 5.3284 7.3032 7.3032 7.3032 7.3032 8.1899 8.1899 8.1899 8.1899 12.8506 12.8506 k = 0.0500 0.0289 0.4362 ( 3312 PWs) bands (ev): -17.7549 -17.7549 -17.7549 -17.7549 -17.7524 -17.7524 -17.7524 -17.7524 -14.7890 -14.7890 -14.7890 -14.7890 -14.7624 -14.7624 -14.7624 -14.7624 -14.7404 -14.7404 -14.7404 -14.7404 -3.9976 -3.9976 -3.9976 -3.9976 5.2952 5.2952 5.2952 5.2952 7.2845 7.2845 7.2845 7.2845 8.2140 8.2140 8.2140 8.2140 12.7952 12.7952 k = 0.0625 0.0361 0.4362 ( 3316 PWs) bands (ev): -17.7552 -17.7552 -17.7552 -17.7552 -17.7521 -17.7521 -17.7521 -17.7521 -14.7889 -14.7889 -14.7889 -14.7889 -14.7624 -14.7624 -14.7624 -14.7624 -14.7405 -14.7405 -14.7405 -14.7405 -3.9918 -3.9918 -3.9918 -3.9918 5.2535 5.2535 5.2535 5.2535 7.2620 7.2620 7.2620 7.2620 8.2425 8.2425 8.2425 8.2425 12.7339 12.7339 k = 0.0750 0.0433 0.4362 ( 3310 PWs) bands (ev): -17.7555 -17.7555 -17.7555 -17.7555 -17.7518 -17.7518 -17.7518 -17.7518 -14.7887 -14.7887 -14.7887 -14.7887 -14.7625 -14.7625 -14.7625 -14.7625 -14.7405 -14.7405 -14.7405 -14.7405 -3.9849 -3.9849 -3.9849 -3.9849 5.2040 5.2040 5.2040 5.2040 7.2365 7.2365 7.2365 7.2365 8.2741 8.2741 8.2741 8.2741 12.6704 12.6704 k = 0.0875 0.0505 0.4362 ( 3314 PWs) bands (ev): -17.7557 -17.7557 -17.7557 -17.7557 -17.7515 -17.7515 -17.7515 -17.7515 -14.7886 -14.7886 -14.7886 -14.7886 -14.7625 -14.7625 -14.7625 -14.7625 -14.7406 -14.7406 -14.7406 -14.7406 -3.9768 -3.9768 -3.9768 -3.9768 5.1475 5.1475 5.1475 5.1475 7.2086 7.2086 7.2086 7.2086 8.3074 8.3074 8.3074 8.3074 12.6074 12.6074 k = 0.1000 0.0577 0.4362 ( 3306 PWs) bands (ev): -17.7560 -17.7560 -17.7560 -17.7560 -17.7511 -17.7511 -17.7511 -17.7511 -14.7883 -14.7883 -14.7883 -14.7883 -14.7626 -14.7626 -14.7626 -14.7626 -14.7406 -14.7406 -14.7406 -14.7406 -3.9675 -3.9675 -3.9675 -3.9675 5.0848 5.0848 5.0848 5.0848 7.1789 7.1789 7.1789 7.1789 8.3414 8.3414 8.3414 8.3414 12.5470 12.5470 k = 0.1125 0.0650 0.4362 ( 3302 PWs) bands (ev): -17.7563 -17.7563 -17.7563 -17.7563 -17.7508 -17.7508 -17.7508 -17.7508 -14.7881 -14.7881 -14.7881 -14.7881 -14.7626 -14.7626 -14.7626 -14.7626 -14.7407 -14.7407 -14.7407 -14.7407 -3.9571 -3.9571 -3.9571 -3.9571 5.0165 5.0165 5.0166 5.0166 7.1478 7.1478 7.1478 7.1478 8.3749 8.3749 8.3749 8.3749 12.4905 12.4905 k = 0.1250 0.0722 0.4362 ( 3294 PWs) bands (ev): -17.7565 -17.7565 -17.7565 -17.7565 -17.7505 -17.7505 -17.7505 -17.7505 -14.7879 -14.7879 -14.7879 -14.7879 -14.7627 -14.7627 -14.7627 -14.7627 -14.7407 -14.7407 -14.7407 -14.7407 -3.9457 -3.9457 -3.9457 -3.9457 4.9436 4.9436 4.9436 4.9436 7.1156 7.1156 7.1156 7.1156 8.4071 8.4071 8.4071 8.4071 12.4392 12.4392 k = 0.1375 0.0794 0.4362 ( 3296 PWs) bands (ev): -17.7568 -17.7568 -17.7568 -17.7568 -17.7501 -17.7501 -17.7501 -17.7501 -14.7876 -14.7876 -14.7876 -14.7876 -14.7628 -14.7628 -14.7628 -14.7628 -14.7408 -14.7408 -14.7408 -14.7408 -3.9332 -3.9332 -3.9332 -3.9332 4.8668 4.8668 4.8668 4.8668 7.0827 7.0827 7.0827 7.0827 8.4373 8.4373 8.4373 8.4373 12.3938 12.3938 k = 0.1500 0.0866 0.4362 ( 3290 PWs) bands (ev): -17.7570 -17.7570 -17.7570 -17.7570 -17.7498 -17.7498 -17.7498 -17.7498 -14.7873 -14.7873 -14.7873 -14.7873 -14.7628 -14.7628 -14.7628 -14.7628 -14.7409 -14.7409 -14.7409 -14.7409 -3.9197 -3.9197 -3.9197 -3.9197 4.7868 4.7868 4.7868 4.7868 7.0492 7.0492 7.0492 7.0492 8.4648 8.4648 8.4648 8.4648 12.3547 12.3547 k = 0.1625 0.0938 0.4362 ( 3294 PWs) bands (ev): -17.7572 -17.7572 -17.7572 -17.7572 -17.7495 -17.7495 -17.7495 -17.7495 -14.7870 -14.7870 -14.7870 -14.7870 -14.7629 -14.7629 -14.7629 -14.7629 -14.7410 -14.7410 -14.7410 -14.7410 -3.9054 -3.9054 -3.9054 -3.9054 4.7042 4.7042 4.7042 4.7042 7.0153 7.0153 7.0153 7.0153 8.4892 8.4892 8.4892 8.4892 12.3225 12.3225 k = 0.1750 0.1010 0.4362 ( 3294 PWs) bands (ev): -17.7574 -17.7574 -17.7574 -17.7574 -17.7492 -17.7492 -17.7492 -17.7492 -14.7867 -14.7867 -14.7867 -14.7867 -14.7629 -14.7629 -14.7629 -14.7629 -14.7411 -14.7411 -14.7411 -14.7411 -3.8902 -3.8902 -3.8902 -3.8902 4.6198 4.6198 4.6198 4.6198 6.9813 6.9813 6.9813 6.9813 8.5102 8.5102 8.5102 8.5102 12.2972 12.2972 k = 0.1875 0.1083 0.4362 ( 3298 PWs) bands (ev): -17.7577 -17.7577 -17.7577 -17.7577 -17.7489 -17.7489 -17.7489 -17.7489 -14.7864 -14.7864 -14.7864 -14.7864 -14.7630 -14.7630 -14.7630 -14.7630 -14.7412 -14.7412 -14.7412 -14.7412 -3.8742 -3.8742 -3.8742 -3.8742 4.5341 4.5341 4.5341 4.5341 6.9473 6.9473 6.9473 6.9473 8.5275 8.5275 8.5275 8.5275 12.2788 12.2788 k = 0.2000 0.1155 0.4362 ( 3306 PWs) bands (ev): -17.7579 -17.7579 -17.7579 -17.7579 -17.7486 -17.7486 -17.7486 -17.7486 -14.7860 -14.7860 -14.7860 -14.7860 -14.7630 -14.7630 -14.7630 -14.7630 -14.7413 -14.7413 -14.7413 -14.7413 -3.8576 -3.8576 -3.8576 -3.8576 4.4477 4.4477 4.4477 4.4477 6.9133 6.9133 6.9133 6.9133 8.5411 8.5411 8.5411 8.5411 12.2673 12.2673 k = 0.2125 0.1227 0.4362 ( 3310 PWs) bands (ev): -17.7581 -17.7581 -17.7581 -17.7581 -17.7483 -17.7483 -17.7483 -17.7483 -14.7857 -14.7857 -14.7857 -14.7857 -14.7631 -14.7631 -14.7631 -14.7631 -14.7414 -14.7414 -14.7414 -14.7414 -3.8404 -3.8404 -3.8404 -3.8404 4.3611 4.3611 4.3611 4.3611 6.8797 6.8797 6.8797 6.8797 8.5511 8.5511 8.5511 8.5511 12.2625 12.2625 k = 0.2250 0.1299 0.4362 ( 3302 PWs) bands (ev): -17.7582 -17.7582 -17.7582 -17.7582 -17.7480 -17.7480 -17.7480 -17.7480 -14.7853 -14.7853 -14.7853 -14.7853 -14.7631 -14.7631 -14.7631 -14.7631 -14.7416 -14.7416 -14.7416 -14.7416 -3.8226 -3.8226 -3.8226 -3.8226 4.2747 4.2748 4.2748 4.2748 6.8465 6.8465 6.8465 6.8465 8.5575 8.5575 8.5575 8.5575 12.2641 12.2641 k = 0.2375 0.1371 0.4362 ( 3298 PWs) bands (ev): -17.7584 -17.7584 -17.7584 -17.7584 -17.7477 -17.7477 -17.7477 -17.7477 -14.7850 -14.7850 -14.7850 -14.7850 -14.7631 -14.7631 -14.7631 -14.7631 -14.7417 -14.7417 -14.7417 -14.7417 -3.8045 -3.8045 -3.8045 -3.8045 4.1892 4.1892 4.1892 4.1892 6.8138 6.8138 6.8138 6.8138 8.5607 8.5607 8.5607 8.5607 12.2717 12.2717 k = 0.2500 0.1443 0.4362 ( 3294 PWs) bands (ev): -17.7586 -17.7586 -17.7586 -17.7586 -17.7474 -17.7474 -17.7474 -17.7474 -14.7846 -14.7846 -14.7846 -14.7846 -14.7631 -14.7631 -14.7631 -14.7631 -14.7419 -14.7419 -14.7419 -14.7419 -3.7860 -3.7860 -3.7860 -3.7860 4.1047 4.1047 4.1047 4.1047 6.7818 6.7818 6.7818 6.7818 8.5607 8.5607 8.5607 8.5607 12.2849 12.2849 k = 0.2625 0.1516 0.4362 ( 3292 PWs) bands (ev): -17.7588 -17.7588 -17.7588 -17.7588 -17.7471 -17.7471 -17.7471 -17.7471 -14.7843 -14.7843 -14.7843 -14.7843 -14.7631 -14.7631 -14.7631 -14.7631 -14.7420 -14.7420 -14.7420 -14.7420 -3.7673 -3.7673 -3.7673 -3.7673 4.0218 4.0218 4.0218 4.0218 6.7506 6.7506 6.7506 6.7506 8.5580 8.5580 8.5580 8.5580 12.3033 12.3033 k = 0.2750 0.1588 0.4362 ( 3300 PWs) bands (ev): -17.7589 -17.7589 -17.7589 -17.7589 -17.7469 -17.7469 -17.7469 -17.7469 -14.7840 -14.7840 -14.7840 -14.7840 -14.7631 -14.7631 -14.7631 -14.7631 -14.7422 -14.7422 -14.7422 -14.7422 -3.7486 -3.7486 -3.7486 -3.7486 3.9409 3.9409 3.9409 3.9409 6.7203 6.7203 6.7203 6.7203 8.5529 8.5529 8.5529 8.5529 12.3262 12.3262 k = 0.2875 0.1660 0.4362 ( 3292 PWs) bands (ev): -17.7591 -17.7591 -17.7591 -17.7591 -17.7466 -17.7466 -17.7466 -17.7466 -14.7836 -14.7836 -14.7836 -14.7836 -14.7631 -14.7631 -14.7631 -14.7631 -14.7424 -14.7424 -14.7424 -14.7424 -3.7299 -3.7299 -3.7299 -3.7299 3.8622 3.8622 3.8622 3.8622 6.6910 6.6910 6.6910 6.6910 8.5458 8.5458 8.5458 8.5458 12.3533 12.3533 k = 0.3000 0.1732 0.4362 ( 3296 PWs) bands (ev): -17.7592 -17.7592 -17.7592 -17.7592 -17.7464 -17.7464 -17.7464 -17.7464 -14.7833 -14.7833 -14.7833 -14.7833 -14.7630 -14.7630 -14.7630 -14.7630 -14.7426 -14.7426 -14.7426 -14.7426 -3.7113 -3.7113 -3.7113 -3.7113 3.7861 3.7861 3.7861 3.7861 6.6628 6.6628 6.6628 6.6628 8.5370 8.5370 8.5370 8.5370 12.3839 12.3839 k = 0.3125 0.1804 0.4362 ( 3296 PWs) bands (ev): -17.7593 -17.7593 -17.7593 -17.7593 -17.7462 -17.7462 -17.7462 -17.7462 -14.7830 -14.7830 -14.7830 -14.7830 -14.7630 -14.7630 -14.7630 -14.7630 -14.7427 -14.7427 -14.7427 -14.7427 -3.6930 -3.6930 -3.6930 -3.6930 3.7129 3.7129 3.7129 3.7129 6.6359 6.6359 6.6359 6.6359 8.5268 8.5268 8.5268 8.5268 12.4175 12.4175 k = 0.3250 0.1876 0.4362 ( 3288 PWs) bands (ev): -17.7594 -17.7594 -17.7594 -17.7594 -17.7460 -17.7460 -17.7460 -17.7460 -14.7827 -14.7827 -14.7827 -14.7827 -14.7629 -14.7629 -14.7629 -14.7629 -14.7429 -14.7429 -14.7429 -14.7429 -3.6751 -3.6751 -3.6751 -3.6751 3.6430 3.6430 3.6430 3.6430 6.6103 6.6103 6.6103 6.6103 8.5158 8.5158 8.5158 8.5158 12.4535 12.4535 k = 0.3375 0.1949 0.4362 ( 3280 PWs) bands (ev): -17.7595 -17.7595 -17.7595 -17.7595 -17.7457 -17.7457 -17.7457 -17.7457 -14.7825 -14.7825 -14.7825 -14.7825 -14.7628 -14.7628 -14.7628 -14.7628 -14.7431 -14.7431 -14.7431 -14.7431 -3.6577 -3.6577 -3.6577 -3.6577 3.5766 3.5766 3.5766 3.5766 6.5860 6.5860 6.5860 6.5860 8.5041 8.5041 8.5041 8.5041 12.4913 12.4913 k = 0.3500 0.2021 0.4362 ( 3280 PWs) bands (ev): -17.7596 -17.7596 -17.7596 -17.7596 -17.7456 -17.7456 -17.7456 -17.7456 -14.7822 -14.7822 -14.7822 -14.7822 -14.7627 -14.7627 -14.7627 -14.7627 -14.7433 -14.7433 -14.7433 -14.7433 -3.6409 -3.6409 -3.6409 -3.6409 3.5139 3.5139 3.5139 3.5139 6.5633 6.5633 6.5633 6.5633 8.4921 8.4921 8.4921 8.4921 12.5303 12.5303 k = 0.3625 0.2093 0.4362 ( 3280 PWs) bands (ev): -17.7597 -17.7597 -17.7597 -17.7597 -17.7454 -17.7454 -17.7454 -17.7454 -14.7820 -14.7820 -14.7820 -14.7820 -14.7626 -14.7626 -14.7626 -14.7626 -14.7435 -14.7435 -14.7435 -14.7435 -3.6250 -3.6250 -3.6250 -3.6250 3.4553 3.4553 3.4553 3.4553 6.5421 6.5421 6.5421 6.5421 8.4801 8.4801 8.4801 8.4801 12.5699 12.5699 k = 0.3750 0.2165 0.4362 ( 3280 PWs) bands (ev): -17.7598 -17.7598 -17.7598 -17.7598 -17.7452 -17.7452 -17.7452 -17.7452 -14.7818 -14.7818 -14.7818 -14.7818 -14.7625 -14.7625 -14.7625 -14.7625 -14.7437 -14.7437 -14.7437 -14.7437 -3.6099 -3.6099 -3.6099 -3.6099 3.4009 3.4009 3.4009 3.4009 6.5226 6.5226 6.5226 6.5226 8.4683 8.4683 8.4683 8.4683 12.6093 12.6093 k = 0.3875 0.2237 0.4362 ( 3280 PWs) bands (ev): -17.7599 -17.7599 -17.7599 -17.7599 -17.7451 -17.7451 -17.7451 -17.7451 -14.7816 -14.7816 -14.7816 -14.7816 -14.7624 -14.7624 -14.7624 -14.7624 -14.7439 -14.7439 -14.7439 -14.7439 -3.5958 -3.5958 -3.5958 -3.5958 3.3510 3.3510 3.3510 3.3510 6.5047 6.5047 6.5047 6.5047 8.4569 8.4569 8.4569 8.4569 12.6481 12.6481 k = 0.4000 0.2309 0.4362 ( 3276 PWs) bands (ev): -17.7600 -17.7600 -17.7600 -17.7600 -17.7449 -17.7449 -17.7449 -17.7449 -14.7814 -14.7814 -14.7814 -14.7814 -14.7623 -14.7623 -14.7623 -14.7623 -14.7440 -14.7440 -14.7440 -14.7440 -3.5829 -3.5829 -3.5829 -3.5829 3.3058 3.3058 3.3058 3.3058 6.4886 6.4886 6.4886 6.4886 8.4463 8.4463 8.4463 8.4463 12.6854 12.6854 k = 0.4125 0.2382 0.4362 ( 3280 PWs) bands (ev): -17.7600 -17.7600 -17.7600 -17.7600 -17.7448 -17.7448 -17.7448 -17.7448 -14.7813 -14.7813 -14.7813 -14.7813 -14.7622 -14.7622 -14.7622 -14.7622 -14.7442 -14.7442 -14.7442 -14.7442 -3.5712 -3.5712 -3.5712 -3.5712 3.2654 3.2654 3.2654 3.2654 6.4742 6.4742 6.4742 6.4742 8.4365 8.4365 8.4365 8.4365 12.7206 12.7206 k = 0.4250 0.2454 0.4362 ( 3280 PWs) bands (ev): -17.7601 -17.7601 -17.7601 -17.7601 -17.7447 -17.7447 -17.7447 -17.7447 -14.7812 -14.7812 -14.7812 -14.7812 -14.7621 -14.7621 -14.7621 -14.7621 -14.7443 -14.7443 -14.7443 -14.7443 -3.5608 -3.5608 -3.5608 -3.5608 3.2301 3.2301 3.2301 3.2301 6.4617 6.4617 6.4617 6.4617 8.4276 8.4276 8.4276 8.4276 12.7530 12.7530 k = 0.4375 0.2526 0.4362 ( 3284 PWs) bands (ev): -17.7601 -17.7601 -17.7601 -17.7601 -17.7446 -17.7446 -17.7446 -17.7446 -14.7810 -14.7810 -14.7810 -14.7810 -14.7620 -14.7620 -14.7620 -14.7620 -14.7444 -14.7444 -14.7444 -14.7444 -3.5519 -3.5519 -3.5519 -3.5519 3.1999 3.1999 3.1999 3.1999 6.4510 6.4510 6.4510 6.4510 8.4200 8.4200 8.4200 8.4200 12.7818 12.7818 k = 0.4500 0.2598 0.4362 ( 3292 PWs) bands (ev): -17.7602 -17.7602 -17.7602 -17.7602 -17.7445 -17.7445 -17.7445 -17.7445 -14.7810 -14.7810 -14.7810 -14.7810 -14.7619 -14.7619 -14.7619 -14.7619 -14.7446 -14.7446 -14.7446 -14.7446 -3.5445 -3.5445 -3.5445 -3.5445 3.1751 3.1751 3.1751 3.1751 6.4423 6.4423 6.4423 6.4423 8.4135 8.4135 8.4135 8.4135 12.8065 12.8065 k = 0.4625 0.2670 0.4362 ( 3288 PWs) bands (ev): -17.7602 -17.7602 -17.7602 -17.7602 -17.7445 -17.7445 -17.7445 -17.7445 -14.7809 -14.7809 -14.7809 -14.7809 -14.7618 -14.7618 -14.7618 -14.7618 -14.7446 -14.7446 -14.7446 -14.7446 -3.5386 -3.5386 -3.5386 -3.5386 3.1557 3.1557 3.1557 3.1557 6.4354 6.4354 6.4354 6.4354 8.4085 8.4085 8.4085 8.4085 12.8264 12.8264 k = 0.4750 0.2742 0.4362 ( 3288 PWs) bands (ev): -17.7602 -17.7602 -17.7602 -17.7602 -17.7444 -17.7444 -17.7444 -17.7444 -14.7808 -14.7808 -14.7808 -14.7808 -14.7618 -14.7618 -14.7618 -14.7618 -14.7447 -14.7447 -14.7447 -14.7447 -3.5344 -3.5344 -3.5344 -3.5344 3.1417 3.1417 3.1417 3.1417 6.4305 6.4305 6.4305 6.4305 8.4048 8.4048 8.4048 8.4048 12.8411 12.8411 k = 0.4875 0.2815 0.4362 ( 3284 PWs) bands (ev): -17.7602 -17.7602 -17.7602 -17.7602 -17.7444 -17.7444 -17.7444 -17.7444 -14.7808 -14.7808 -14.7808 -14.7808 -14.7618 -14.7618 -14.7618 -14.7618 -14.7447 -14.7447 -14.7447 -14.7447 -3.5319 -3.5319 -3.5319 -3.5319 3.1333 3.1333 3.1333 3.1333 6.4276 6.4276 6.4276 6.4276 8.4026 8.4026 8.4026 8.4026 12.8500 12.8500 k = 0.5000 0.2887 0.4362 ( 3276 PWs) bands (ev): -17.7602 -17.7602 -17.7602 -17.7602 -17.7444 -17.7444 -17.7444 -17.7444 -14.7808 -14.7808 -14.7808 -14.7808 -14.7617 -14.7617 -14.7617 -14.7617 -14.7447 -14.7447 -14.7447 -14.7447 -3.5310 -3.5310 -3.5310 -3.5310 3.1305 3.1305 3.1305 3.1305 6.4266 6.4266 6.4266 6.4266 8.4018 8.4018 8.4018 8.4018 12.8530 12.8530 k = 0.5000 0.2887 0.4362 ( 3276 PWs) bands (ev): -17.7602 -17.7602 -17.7602 -17.7602 -17.7444 -17.7444 -17.7444 -17.7444 -14.7808 -14.7808 -14.7808 -14.7808 -14.7617 -14.7617 -14.7617 -14.7617 -14.7447 -14.7447 -14.7447 -14.7447 -3.5310 -3.5310 -3.5310 -3.5310 3.1305 3.1305 3.1305 3.1305 6.4266 6.4266 6.4266 6.4266 8.4018 8.4018 8.4018 8.4018 12.8530 12.8530 k = 0.4931 0.3007 0.4362 ( 3286 PWs) bands (ev): -17.7605 -17.7605 -17.7600 -17.7600 -17.7447 -17.7447 -17.7441 -17.7441 -14.7810 -14.7810 -14.7806 -14.7806 -14.7618 -14.7618 -14.7617 -14.7617 -14.7449 -14.7449 -14.7446 -14.7446 -3.5308 -3.5308 -3.5307 -3.5307 3.1231 3.1231 3.1392 3.1392 6.3709 6.3709 6.4666 6.4666 8.3561 8.3561 8.4650 8.4650 12.8460 12.8460 k = 0.4861 0.3127 0.4362 ( 3290 PWs) bands (ev): -17.7608 -17.7608 -17.7597 -17.7597 -17.7450 -17.7450 -17.7438 -17.7438 -14.7812 -14.7812 -14.7804 -14.7804 -14.7618 -14.7618 -14.7617 -14.7617 -14.7450 -14.7450 -14.7445 -14.7445 -3.5302 -3.5302 -3.5299 -3.5299 3.1168 3.1168 3.1491 3.1491 6.3021 6.3021 6.4890 6.4890 8.3300 8.3300 8.5432 8.5432 12.8439 12.8439 k = 0.4792 0.3248 0.4362 ( 3286 PWs) bands (ev): -17.7610 -17.7610 -17.7594 -17.7594 -17.7453 -17.7453 -17.7435 -17.7435 -14.7813 -14.7813 -14.7802 -14.7802 -14.7618 -14.7618 -14.7616 -14.7616 -14.7452 -14.7452 -14.7444 -14.7444 -3.5291 -3.5291 -3.5287 -3.5287 3.1117 3.1117 3.1603 3.1603 6.2230 6.2230 6.4927 6.4927 8.3244 8.3244 8.6334 8.6334 12.8468 12.8468 k = 0.4722 0.3368 0.4362 ( 3286 PWs) bands (ev): -17.7613 -17.7613 -17.7591 -17.7591 -17.7456 -17.7456 -17.7433 -17.7433 -14.7815 -14.7815 -14.7799 -14.7799 -14.7618 -14.7618 -14.7616 -14.7616 -14.7454 -14.7454 -14.7443 -14.7443 -3.5276 -3.5276 -3.5270 -3.5270 3.1076 3.1076 3.1728 3.1728 6.1361 6.1361 6.4782 6.4782 8.3385 8.3385 8.7331 8.7331 12.8547 12.8547 k = 0.4653 0.3488 0.4362 ( 3290 PWs) bands (ev): -17.7615 -17.7615 -17.7587 -17.7587 -17.7460 -17.7460 -17.7430 -17.7430 -14.7816 -14.7816 -14.7797 -14.7797 -14.7619 -14.7619 -14.7615 -14.7615 -14.7456 -14.7456 -14.7442 -14.7442 -3.5256 -3.5256 -3.5249 -3.5249 3.1045 3.1045 3.1865 3.1865 6.0437 6.0437 6.4476 6.4476 8.3703 8.3703 8.8396 8.8396 12.8677 12.8677 k = 0.4583 0.3608 0.4362 ( 3286 PWs) bands (ev): -17.7618 -17.7618 -17.7584 -17.7584 -17.7463 -17.7463 -17.7427 -17.7427 -14.7818 -14.7818 -14.7794 -14.7794 -14.7619 -14.7619 -14.7615 -14.7615 -14.7457 -14.7457 -14.7442 -14.7442 -3.5232 -3.5232 -3.5224 -3.5224 3.1023 3.1023 3.2014 3.2014 5.9476 5.9476 6.4034 6.4034 8.4169 8.4169 8.9509 8.9509 12.8861 12.8861 k = 0.4514 0.3729 0.4362 ( 3282 PWs) bands (ev): -17.7620 -17.7620 -17.7581 -17.7581 -17.7466 -17.7466 -17.7425 -17.7425 -14.7819 -14.7819 -14.7791 -14.7791 -14.7619 -14.7619 -14.7614 -14.7614 -14.7459 -14.7459 -14.7441 -14.7441 -3.5204 -3.5204 -3.5195 -3.5195 3.1010 3.1010 3.2175 3.2175 5.8495 5.8495 6.3489 6.3489 8.4749 8.4749 9.0649 9.0649 12.9100 12.9100 k = 0.4444 0.3849 0.4362 ( 3290 PWs) bands (ev): -17.7622 -17.7622 -17.7578 -17.7578 -17.7469 -17.7469 -17.7423 -17.7423 -14.7820 -14.7820 -14.7788 -14.7788 -14.7620 -14.7620 -14.7613 -14.7613 -14.7461 -14.7461 -14.7441 -14.7441 -3.5173 -3.5173 -3.5163 -3.5163 3.1003 3.1003 3.2346 3.2346 5.7506 5.7506 6.2871 6.2871 8.5411 8.5411 9.1801 9.1801 12.9398 12.9398 k = 0.4375 0.3969 0.4362 ( 3282 PWs) bands (ev): -17.7624 -17.7624 -17.7574 -17.7574 -17.7473 -17.7473 -17.7420 -17.7420 -14.7821 -14.7821 -14.7785 -14.7785 -14.7620 -14.7620 -14.7612 -14.7612 -14.7463 -14.7463 -14.7441 -14.7441 -3.5140 -3.5140 -3.5128 -3.5128 3.1001 3.1001 3.2526 3.2526 5.6522 5.6522 6.2206 6.2206 8.6124 8.6124 9.2948 9.2948 12.9756 12.9756 k = 0.4306 0.4090 0.4362 ( 3294 PWs) bands (ev): -17.7626 -17.7626 -17.7571 -17.7571 -17.7476 -17.7476 -17.7418 -17.7418 -14.7822 -14.7822 -14.7782 -14.7782 -14.7621 -14.7621 -14.7611 -14.7611 -14.7465 -14.7465 -14.7441 -14.7441 -3.5103 -3.5103 -3.5090 -3.5090 3.1004 3.1004 3.2715 3.2715 5.5551 5.5551 6.1518 6.1518 8.6862 8.6862 9.4075 9.4075 13.0178 13.0178 k = 0.4236 0.4210 0.4362 ( 3294 PWs) bands (ev): -17.7627 -17.7627 -17.7568 -17.7568 -17.7479 -17.7479 -17.7416 -17.7416 -14.7823 -14.7823 -14.7779 -14.7779 -14.7621 -14.7621 -14.7610 -14.7610 -14.7467 -14.7467 -14.7441 -14.7441 -3.5065 -3.5065 -3.5050 -3.5050 3.1010 3.1010 3.2910 3.2910 5.4603 5.4603 6.0825 6.0825 8.7605 8.7605 9.5168 9.5168 13.0667 13.0667 k = 0.4167 0.4330 0.4362 ( 3292 PWs) bands (ev): -17.7629 -17.7629 -17.7565 -17.7565 -17.7482 -17.7482 -17.7414 -17.7414 -14.7824 -14.7824 -14.7776 -14.7776 -14.7622 -14.7622 -14.7609 -14.7609 -14.7469 -14.7469 -14.7442 -14.7442 -3.5025 -3.5025 -3.5009 -3.5009 3.1017 3.1017 3.3109 3.3109 5.3686 5.3686 6.0143 6.0143 8.8334 8.8334 9.6216 9.6216 13.1226 13.1226 k = 0.4097 0.4450 0.4362 ( 3288 PWs) bands (ev): -17.7630 -17.7630 -17.7561 -17.7561 -17.7486 -17.7486 -17.7412 -17.7412 -14.7825 -14.7825 -14.7773 -14.7773 -14.7623 -14.7623 -14.7607 -14.7607 -14.7470 -14.7470 -14.7442 -14.7442 -3.4984 -3.4984 -3.4968 -3.4968 3.1025 3.1025 3.3310 3.3310 5.2807 5.2807 5.9485 5.9485 8.9034 8.9034 9.7206 9.7206 13.1856 13.1856 k = 0.4028 0.4571 0.4362 ( 3288 PWs) bands (ev): -17.7632 -17.7632 -17.7558 -17.7558 -17.7489 -17.7489 -17.7411 -17.7411 -14.7825 -14.7825 -14.7770 -14.7770 -14.7624 -14.7624 -14.7606 -14.7606 -14.7472 -14.7472 -14.7443 -14.7443 -3.4943 -3.4943 -3.4926 -3.4926 3.1033 3.1033 3.3511 3.3511 5.1973 5.1973 5.8860 5.8860 8.9695 8.9695 9.8127 9.8127 13.2557 13.2557 k = 0.3958 0.4691 0.4362 ( 3284 PWs) bands (ev): -17.7633 -17.7633 -17.7555 -17.7555 -17.7492 -17.7492 -17.7409 -17.7409 -14.7826 -14.7826 -14.7767 -14.7767 -14.7625 -14.7625 -14.7605 -14.7605 -14.7473 -14.7473 -14.7443 -14.7443 -3.4902 -3.4902 -3.4884 -3.4884 3.1038 3.1038 3.3708 3.3708 5.1193 5.1193 5.8276 5.8276 9.0306 9.0306 9.8972 9.8972 13.3328 13.3328 k = 0.3889 0.4811 0.4362 ( 3276 PWs) bands (ev): -17.7634 -17.7634 -17.7552 -17.7552 -17.7495 -17.7495 -17.7408 -17.7408 -14.7826 -14.7826 -14.7764 -14.7764 -14.7626 -14.7626 -14.7603 -14.7603 -14.7475 -14.7475 -14.7444 -14.7444 -3.4863 -3.4863 -3.4844 -3.4844 3.1042 3.1042 3.3896 3.3896 5.0471 5.0471 5.7742 5.7742 9.0860 9.0860 9.9732 9.9732 13.4163 13.4163 k = 0.3819 0.4932 0.4362 ( 3276 PWs) bands (ev): -17.7635 -17.7635 -17.7549 -17.7549 -17.7498 -17.7498 -17.7407 -17.7407 -14.7827 -14.7827 -14.7762 -14.7762 -14.7627 -14.7627 -14.7602 -14.7602 -14.7476 -14.7476 -14.7444 -14.7444 -3.4825 -3.4825 -3.4806 -3.4806 3.1042 3.1042 3.4073 3.4073 4.9817 4.9817 5.7262 5.7262 9.1352 9.1352 10.0402 10.0402 13.5053 13.5053 k = 0.3750 0.5052 0.4362 ( 3270 PWs) bands (ev): -17.7636 -17.7636 -17.7546 -17.7546 -17.7500 -17.7500 -17.7405 -17.7405 -14.7827 -14.7827 -14.7759 -14.7759 -14.7628 -14.7628 -14.7601 -14.7601 -14.7477 -14.7477 -14.7445 -14.7445 -3.4790 -3.4790 -3.4770 -3.4770 3.1039 3.1039 3.4235 3.4235 4.9236 4.9236 5.6840 5.6840 9.1778 9.1778 10.0978 10.0978 13.5984 13.5984 k = 0.3681 0.5172 0.4362 ( 3274 PWs) bands (ev): -17.7636 -17.7636 -17.7543 -17.7543 -17.7503 -17.7503 -17.7405 -17.7405 -14.7828 -14.7828 -14.7757 -14.7757 -14.7629 -14.7629 -14.7600 -14.7600 -14.7478 -14.7478 -14.7446 -14.7446 -3.4759 -3.4759 -3.4738 -3.4738 3.1033 3.1033 3.4376 3.4376 4.8734 4.8734 5.6481 5.6481 9.2136 9.2136 10.1459 10.1459 13.6933 13.6933 k = 0.3611 0.5292 0.4362 ( 3284 PWs) bands (ev): -17.7637 -17.7637 -17.7541 -17.7541 -17.7505 -17.7505 -17.7404 -17.7404 -14.7828 -14.7828 -14.7755 -14.7755 -14.7629 -14.7629 -14.7599 -14.7599 -14.7479 -14.7479 -14.7446 -14.7446 -3.4731 -3.4731 -3.4710 -3.4710 3.1024 3.1024 3.4494 3.4494 4.8318 4.8318 5.6186 5.6186 9.2426 9.2426 10.1845 10.1845 13.7867 13.7867 k = 0.3542 0.5413 0.4362 ( 3292 PWs) bands (ev): -17.7637 -17.7637 -17.7539 -17.7539 -17.7507 -17.7507 -17.7403 -17.7403 -14.7828 -14.7828 -14.7754 -14.7754 -14.7630 -14.7630 -14.7598 -14.7598 -14.7479 -14.7479 -14.7447 -14.7447 -3.4709 -3.4709 -3.4687 -3.4687 3.1014 3.1014 3.4586 3.4586 4.7992 4.7992 5.5956 5.5956 9.2647 9.2647 10.2138 10.2138 13.8735 13.8735 k = 0.3472 0.5533 0.4362 ( 3292 PWs) bands (ev): -17.7638 -17.7638 -17.7537 -17.7537 -17.7509 -17.7509 -17.7403 -17.7403 -14.7828 -14.7828 -14.7753 -14.7753 -14.7631 -14.7631 -14.7597 -14.7597 -14.7480 -14.7480 -14.7447 -14.7447 -3.4692 -3.4692 -3.4669 -3.4669 3.1005 3.1005 3.4650 3.4650 4.7759 4.7759 5.5792 5.5792 9.2803 9.2803 10.2341 10.2341 13.9466 13.9466 k = 0.3403 0.5653 0.4362 ( 3280 PWs) bands (ev): -17.7638 -17.7638 -17.7536 -17.7536 -17.7510 -17.7510 -17.7403 -17.7403 -14.7828 -14.7828 -14.7752 -14.7752 -14.7631 -14.7631 -14.7597 -14.7597 -14.7480 -14.7480 -14.7447 -14.7447 -3.4681 -3.4681 -3.4658 -3.4658 3.0997 3.0997 3.4686 3.4686 4.7620 4.7620 5.5695 5.5695 9.2893 9.2893 10.2459 10.2459 13.9965 13.9965 k = 0.3333 0.5774 0.4362 ( 3276 PWs) bands (ev): -17.7638 -17.7638 -17.7535 -17.7535 -17.7510 -17.7510 -17.7402 -17.7402 -14.7828 -14.7828 -14.7752 -14.7752 -14.7631 -14.7631 -14.7597 -14.7597 -14.7480 -14.7480 -14.7447 -14.7447 -3.4677 -3.4677 -3.4655 -3.4655 3.0994 3.0994 3.4697 3.4697 4.7575 4.7575 5.5663 5.5663 9.2923 9.2923 10.2497 10.2497 14.0142 14.0142 k = 0.3333 0.5774 0.4362 ( 3276 PWs) bands (ev): -17.7638 -17.7638 -17.7535 -17.7535 -17.7510 -17.7510 -17.7402 -17.7402 -14.7828 -14.7828 -14.7752 -14.7752 -14.7631 -14.7631 -14.7597 -14.7597 -14.7480 -14.7480 -14.7447 -14.7447 -3.4677 -3.4677 -3.4655 -3.4655 3.0994 3.0994 3.4697 3.4697 4.7575 4.7575 5.5663 5.5663 9.2923 9.2923 10.2497 10.2497 14.0142 14.0142 k = 0.3262 0.5651 0.4362 ( 3280 PWs) bands (ev): -17.7638 -17.7638 -17.7536 -17.7536 -17.7510 -17.7510 -17.7403 -17.7403 -14.7828 -14.7828 -14.7752 -14.7752 -14.7631 -14.7631 -14.7597 -14.7597 -14.7480 -14.7480 -14.7447 -14.7447 -3.4681 -3.4681 -3.4659 -3.4659 3.0998 3.0998 3.4687 3.4687 4.7621 4.7621 5.5696 5.5696 9.2893 9.2893 10.2460 10.2460 13.9963 13.9963 k = 0.3191 0.5528 0.4362 ( 3280 PWs) bands (ev): -17.7638 -17.7638 -17.7537 -17.7537 -17.7509 -17.7509 -17.7403 -17.7403 -14.7828 -14.7828 -14.7753 -14.7753 -14.7630 -14.7630 -14.7597 -14.7597 -14.7480 -14.7480 -14.7447 -14.7447 -3.4694 -3.4694 -3.4672 -3.4672 3.1013 3.1013 3.4661 3.4661 4.7756 4.7756 5.5793 5.5793 9.2808 9.2808 10.2351 10.2351 13.9481 13.9481 k = 0.3121 0.5405 0.4362 ( 3284 PWs) bands (ev): -17.7637 -17.7637 -17.7538 -17.7538 -17.7508 -17.7508 -17.7403 -17.7403 -14.7828 -14.7828 -14.7754 -14.7754 -14.7630 -14.7630 -14.7598 -14.7598 -14.7479 -14.7479 -14.7447 -14.7447 -3.4716 -3.4716 -3.4694 -3.4694 3.1041 3.1041 3.4626 3.4626 4.7973 4.7973 5.5952 5.5952 9.2670 9.2670 10.2177 10.2177 13.8793 13.8793 k = 0.3050 0.5282 0.4362 ( 3288 PWs) bands (ev): -17.7637 -17.7637 -17.7540 -17.7540 -17.7506 -17.7506 -17.7404 -17.7404 -14.7828 -14.7828 -14.7756 -14.7756 -14.7629 -14.7629 -14.7599 -14.7599 -14.7478 -14.7478 -14.7446 -14.7446 -3.4748 -3.4748 -3.4726 -3.4726 3.1086 3.1086 3.4589 3.4589 4.8266 4.8266 5.6170 5.6170 9.2485 9.2485 10.1945 10.1945 13.7982 13.7982 k = 0.2979 0.5159 0.4362 ( 3288 PWs) bands (ev): -17.7636 -17.7636 -17.7542 -17.7542 -17.7504 -17.7504 -17.7405 -17.7405 -14.7828 -14.7828 -14.7758 -14.7758 -14.7629 -14.7629 -14.7601 -14.7601 -14.7478 -14.7478 -14.7445 -14.7445 -3.4789 -3.4789 -3.4768 -3.4768 3.1152 3.1152 3.4559 3.4559 4.8625 4.8625 5.6444 5.6444 9.2257 9.2257 10.1661 10.1661 13.7103 13.7103 k = 0.2908 0.5036 0.4362 ( 3272 PWs) bands (ev): -17.7636 -17.7636 -17.7544 -17.7544 -17.7503 -17.7503 -17.7406 -17.7406 -14.7827 -14.7827 -14.7760 -14.7760 -14.7628 -14.7628 -14.7602 -14.7602 -14.7476 -14.7476 -14.7444 -14.7444 -3.4842 -3.4842 -3.4821 -3.4821 3.1240 3.1240 3.4541 3.4541 4.9046 4.9046 5.6771 5.6771 9.1990 9.1990 10.1331 10.1331 13.6189 13.6189 k = 0.2837 0.4914 0.4362 ( 3276 PWs) bands (ev): -17.7635 -17.7635 -17.7546 -17.7546 -17.7501 -17.7501 -17.7407 -17.7407 -14.7827 -14.7827 -14.7763 -14.7763 -14.7627 -14.7627 -14.7604 -14.7604 -14.7475 -14.7475 -14.7443 -14.7443 -3.4905 -3.4905 -3.4885 -3.4885 3.1355 3.1355 3.4544 3.4544 4.9519 4.9519 5.7146 5.7146 9.1690 9.1690 10.0961 10.0961 13.5263 13.5263 k = 0.2766 0.4791 0.4362 ( 3280 PWs) bands (ev): -17.7634 -17.7634 -17.7548 -17.7548 -17.7499 -17.7499 -17.7408 -17.7408 -14.7827 -14.7827 -14.7766 -14.7766 -14.7626 -14.7626 -14.7606 -14.7606 -14.7474 -14.7474 -14.7441 -14.7441 -3.4979 -3.4979 -3.4960 -3.4960 3.1499 3.1499 3.4571 3.4571 5.0040 5.0040 5.7567 5.7567 9.1360 9.1360 10.0555 10.0555 13.4337 13.4337 k = 0.2695 0.4668 0.4362 ( 3286 PWs) bands (ev): -17.7633 -17.7633 -17.7550 -17.7550 -17.7497 -17.7497 -17.7410 -17.7410 -14.7827 -14.7827 -14.7769 -14.7769 -14.7625 -14.7625 -14.7609 -14.7609 -14.7472 -14.7472 -14.7440 -14.7440 -3.5064 -3.5064 -3.5045 -3.5045 3.1674 3.1674 3.4629 3.4629 5.0603 5.0603 5.8029 5.8029 9.1004 9.1004 10.0120 10.0120 13.3421 13.3421 k = 0.2624 0.4545 0.4362 ( 3282 PWs) bands (ev): -17.7632 -17.7632 -17.7552 -17.7552 -17.7496 -17.7496 -17.7412 -17.7412 -14.7827 -14.7827 -14.7773 -14.7773 -14.7624 -14.7624 -14.7611 -14.7611 -14.7470 -14.7470 -14.7438 -14.7438 -3.5159 -3.5159 -3.5142 -3.5142 3.1882 3.1882 3.4720 3.4720 5.1202 5.1202 5.8530 5.8530 9.0628 9.0628 9.9658 9.9658 13.2522 13.2522 k = 0.2553 0.4422 0.4362 ( 3282 PWs) bands (ev): -17.7630 -17.7630 -17.7554 -17.7554 -17.7494 -17.7494 -17.7413 -17.7413 -14.7827 -14.7827 -14.7777 -14.7777 -14.7623 -14.7623 -14.7614 -14.7614 -14.7468 -14.7468 -14.7436 -14.7436 -3.5265 -3.5265 -3.5249 -3.5249 3.2126 3.2126 3.4848 3.4848 5.1834 5.1834 5.9066 5.9066 9.0234 9.0234 9.9176 9.9176 13.1643 13.1643 k = 0.2482 0.4299 0.4362 ( 3286 PWs) bands (ev): -17.7629 -17.7629 -17.7556 -17.7556 -17.7493 -17.7493 -17.7415 -17.7415 -14.7827 -14.7827 -14.7781 -14.7781 -14.7623 -14.7623 -14.7616 -14.7616 -14.7466 -14.7466 -14.7434 -14.7434 -3.5382 -3.5382 -3.5366 -3.5366 3.2407 3.2407 3.5016 3.5016 5.2494 5.2494 5.9633 5.9633 8.9828 8.9828 9.8675 9.8675 13.0790 13.0790 k = 0.2411 0.4177 0.4362 ( 3286 PWs) bands (ev): -17.7628 -17.7628 -17.7558 -17.7558 -17.7492 -17.7492 -17.7418 -17.7418 -14.7827 -14.7827 -14.7785 -14.7785 -14.7622 -14.7622 -14.7619 -14.7619 -14.7464 -14.7464 -14.7432 -14.7432 -3.5508 -3.5508 -3.5494 -3.5494 3.2726 3.2726 3.5224 3.5224 5.3178 5.3178 6.0227 6.0227 8.9411 8.9411 9.8161 9.8161 12.9965 12.9965 k = 0.2340 0.4054 0.4362 ( 3286 PWs) bands (ev): -17.7626 -17.7626 -17.7559 -17.7559 -17.7491 -17.7491 -17.7420 -17.7420 -14.7827 -14.7827 -14.7789 -14.7789 -14.7622 -14.7622 -14.7621 -14.7621 -14.7461 -14.7461 -14.7430 -14.7430 -3.5644 -3.5644 -3.5631 -3.5631 3.3083 3.3083 3.5474 3.5474 5.3884 5.3884 6.0845 6.0845 8.8988 8.8988 9.7635 9.7635 12.9170 12.9170 k = 0.2270 0.3931 0.4362 ( 3288 PWs) bands (ev): -17.7624 -17.7624 -17.7561 -17.7561 -17.7490 -17.7490 -17.7423 -17.7423 -14.7828 -14.7828 -14.7793 -14.7793 -14.7624 -14.7624 -14.7622 -14.7622 -14.7458 -14.7458 -14.7429 -14.7429 -3.5789 -3.5789 -3.5776 -3.5776 3.3480 3.3480 3.5766 3.5766 5.4607 5.4607 6.1483 6.1483 8.8562 8.8562 9.7101 9.7101 12.8408 12.8408 k = 0.2199 0.3808 0.4362 ( 3292 PWs) bands (ev): -17.7623 -17.7623 -17.7562 -17.7562 -17.7489 -17.7489 -17.7425 -17.7425 -14.7828 -14.7828 -14.7798 -14.7798 -14.7626 -14.7626 -14.7622 -14.7622 -14.7456 -14.7456 -14.7427 -14.7427 -3.5942 -3.5942 -3.5930 -3.5930 3.3916 3.3916 3.6101 3.6101 5.5346 5.5346 6.2136 6.2136 8.8137 8.8137 9.6561 9.6561 12.7682 12.7682 k = 0.2128 0.3685 0.4362 ( 3284 PWs) bands (ev): -17.7621 -17.7621 -17.7564 -17.7564 -17.7488 -17.7488 -17.7428 -17.7428 -14.7829 -14.7829 -14.7802 -14.7802 -14.7629 -14.7629 -14.7622 -14.7622 -14.7453 -14.7453 -14.7425 -14.7425 -3.6102 -3.6102 -3.6092 -3.6092 3.4392 3.4392 3.6479 3.6479 5.6097 5.6097 6.2802 6.2802 8.7716 8.7716 9.6018 9.6018 12.6994 12.6994 k = 0.2057 0.3562 0.4362 ( 3288 PWs) bands (ev): -17.7619 -17.7619 -17.7565 -17.7565 -17.7488 -17.7488 -17.7431 -17.7431 -14.7830 -14.7830 -14.7806 -14.7806 -14.7631 -14.7631 -14.7622 -14.7622 -14.7450 -14.7450 -14.7423 -14.7423 -3.6269 -3.6269 -3.6259 -3.6259 3.4906 3.4906 3.6898 3.6898 5.6858 5.6858 6.3476 6.3476 8.7301 8.7301 9.5472 9.5472 12.6344 12.6344 k = 0.1986 0.3440 0.4362 ( 3284 PWs) bands (ev): -17.7617 -17.7617 -17.7566 -17.7566 -17.7488 -17.7488 -17.7434 -17.7434 -14.7831 -14.7831 -14.7811 -14.7811 -14.7632 -14.7632 -14.7622 -14.7622 -14.7447 -14.7447 -14.7422 -14.7422 -3.6442 -3.6442 -3.6433 -3.6433 3.5458 3.5458 3.7358 3.7358 5.7625 5.7625 6.4154 6.4154 8.6896 8.6896 9.4925 9.4925 12.5737 12.5737 k = 0.1915 0.3317 0.4362 ( 3288 PWs) bands (ev): -17.7614 -17.7614 -17.7567 -17.7567 -17.7487 -17.7487 -17.7437 -17.7437 -14.7833 -14.7833 -14.7815 -14.7815 -14.7634 -14.7634 -14.7622 -14.7622 -14.7444 -14.7444 -14.7420 -14.7420 -3.6620 -3.6620 -3.6612 -3.6612 3.6048 3.6048 3.7858 3.7858 5.8398 5.8398 6.4830 6.4830 8.6504 8.6504 9.4379 9.4379 12.5174 12.5174 k = 0.1844 0.3194 0.4362 ( 3286 PWs) bands (ev): -17.7612 -17.7612 -17.7568 -17.7568 -17.7488 -17.7488 -17.7441 -17.7441 -14.7834 -14.7834 -14.7820 -14.7820 -14.7635 -14.7635 -14.7623 -14.7623 -14.7441 -14.7441 -14.7419 -14.7419 -3.6801 -3.6801 -3.6794 -3.6794 3.6673 3.6673 3.8395 3.8395 5.9172 5.9172 6.5501 6.5501 8.6128 8.6128 9.3834 9.3834 12.4656 12.4656 k = 0.1773 0.3071 0.4362 ( 3290 PWs) bands (ev): -17.7610 -17.7610 -17.7568 -17.7568 -17.7488 -17.7488 -17.7444 -17.7444 -14.7836 -14.7836 -14.7824 -14.7824 -14.7636 -14.7636 -14.7623 -14.7623 -14.7439 -14.7439 -14.7417 -14.7417 -3.6986 -3.6986 -3.6979 -3.6979 3.7333 3.7333 3.8968 3.8968 5.9946 5.9946 6.6161 6.6161 8.5770 8.5770 9.3290 9.3290 12.4188 12.4188 k = 0.1702 0.2948 0.4362 ( 3306 PWs) bands (ev): -17.7608 -17.7608 -17.7569 -17.7569 -17.7488 -17.7488 -17.7448 -17.7448 -14.7839 -14.7839 -14.7828 -14.7828 -14.7637 -14.7637 -14.7624 -14.7624 -14.7436 -14.7436 -14.7416 -14.7416 -3.7173 -3.7173 -3.7167 -3.7167 3.8025 3.8025 3.9575 3.9575 6.0718 6.0718 6.6805 6.6805 8.5432 8.5432 9.2748 9.2748 12.3770 12.3770 k = 0.1631 0.2825 0.4362 ( 3302 PWs) bands (ev): -17.7605 -17.7605 -17.7569 -17.7569 -17.7489 -17.7489 -17.7451 -17.7451 -14.7841 -14.7841 -14.7833 -14.7833 -14.7637 -14.7637 -14.7624 -14.7624 -14.7433 -14.7433 -14.7415 -14.7415 -3.7360 -3.7360 -3.7355 -3.7355 3.8748 3.8748 4.0214 4.0214 6.1485 6.1485 6.7428 6.7428 8.5118 8.5118 9.2208 9.2208 12.3405 12.3405 k = 0.1560 0.2702 0.4362 ( 3310 PWs) bands (ev): -17.7603 -17.7603 -17.7570 -17.7570 -17.7489 -17.7489 -17.7455 -17.7455 -14.7844 -14.7844 -14.7837 -14.7837 -14.7637 -14.7637 -14.7624 -14.7624 -14.7430 -14.7430 -14.7414 -14.7414 -3.7548 -3.7548 -3.7543 -3.7543 3.9499 3.9499 4.0881 4.0881 6.2245 6.2245 6.8025 6.8025 8.4829 8.4829 9.1669 9.1669 12.3096 12.3096 k = 0.1489 0.2580 0.4362 ( 3314 PWs) bands (ev): -17.7600 -17.7600 -17.7570 -17.7570 -17.7490 -17.7490 -17.7459 -17.7459 -14.7846 -14.7846 -14.7841 -14.7841 -14.7637 -14.7637 -14.7625 -14.7625 -14.7428 -14.7428 -14.7413 -14.7413 -3.7734 -3.7734 -3.7731 -3.7731 4.0276 4.0276 4.1574 4.1574 6.2995 6.2995 6.8591 6.8591 8.4568 8.4568 9.1131 9.1131 12.2844 12.2844 k = 0.1418 0.2457 0.4362 ( 3318 PWs) bands (ev): -17.7597 -17.7597 -17.7570 -17.7570 -17.7491 -17.7491 -17.7462 -17.7462 -14.7849 -14.7849 -14.7845 -14.7845 -14.7637 -14.7637 -14.7625 -14.7625 -14.7425 -14.7425 -14.7412 -14.7412 -3.7919 -3.7919 -3.7916 -3.7916 4.1075 4.1075 4.2289 4.2289 6.3735 6.3735 6.9121 6.9121 8.4334 8.4334 9.0593 9.0593 12.2654 12.2654 k = 0.1348 0.2334 0.4362 ( 3294 PWs) bands (ev): -17.7595 -17.7595 -17.7569 -17.7569 -17.7493 -17.7493 -17.7466 -17.7466 -14.7852 -14.7852 -14.7849 -14.7849 -14.7637 -14.7637 -14.7625 -14.7625 -14.7423 -14.7423 -14.7411 -14.7411 -3.8101 -3.8101 -3.8098 -3.8098 4.1894 4.1894 4.3024 4.3024 6.4462 6.4462 6.9611 6.9611 8.4128 8.4128 9.0054 9.0054 12.2526 12.2526 k = 0.1277 0.2211 0.4362 ( 3294 PWs) bands (ev): -17.7592 -17.7592 -17.7569 -17.7569 -17.7494 -17.7494 -17.7470 -17.7470 -14.7855 -14.7855 -14.7853 -14.7853 -14.7636 -14.7636 -14.7626 -14.7626 -14.7421 -14.7421 -14.7410 -14.7410 -3.8280 -3.8280 -3.8277 -3.8277 4.2729 4.2729 4.3774 4.3774 6.5174 6.5174 7.0059 7.0059 8.3949 8.3949 8.9513 8.9513 12.2462 12.2462 k = 0.1206 0.2088 0.4362 ( 3298 PWs) bands (ev): -17.7589 -17.7589 -17.7569 -17.7569 -17.7495 -17.7495 -17.7474 -17.7474 -14.7859 -14.7859 -14.7857 -14.7857 -14.7635 -14.7635 -14.7626 -14.7626 -14.7419 -14.7419 -14.7409 -14.7409 -3.8453 -3.8453 -3.8451 -3.8451 4.3575 4.3575 4.4536 4.4536 6.5870 6.5870 7.0461 7.0461 8.3795 8.3795 8.8969 8.8969 12.2466 12.2466 k = 0.1135 0.1965 0.4362 ( 3302 PWs) bands (ev): -17.7586 -17.7586 -17.7568 -17.7568 -17.7497 -17.7497 -17.7478 -17.7478 -14.7862 -14.7862 -14.7860 -14.7860 -14.7634 -14.7634 -14.7626 -14.7626 -14.7417 -14.7417 -14.7409 -14.7409 -3.8622 -3.8622 -3.8620 -3.8620 4.4429 4.4429 4.5304 4.5304 6.6549 6.6549 7.0819 7.0819 8.3662 8.3662 8.8422 8.8422 12.2537 12.2537 k = 0.1064 0.1843 0.4362 ( 3302 PWs) bands (ev): -17.7583 -17.7583 -17.7567 -17.7567 -17.7499 -17.7499 -17.7482 -17.7482 -14.7865 -14.7865 -14.7864 -14.7864 -14.7633 -14.7633 -14.7626 -14.7626 -14.7415 -14.7415 -14.7408 -14.7408 -3.8784 -3.8784 -3.8782 -3.8782 4.5286 4.5286 4.6074 4.6074 6.7210 6.7210 7.1132 7.1132 8.3547 8.3547 8.7871 8.7871 12.2677 12.2677 k = 0.0993 0.1720 0.4362 ( 3306 PWs) bands (ev): -17.7580 -17.7580 -17.7566 -17.7566 -17.7501 -17.7501 -17.7486 -17.7486 -14.7868 -14.7868 -14.7867 -14.7867 -14.7632 -14.7632 -14.7626 -14.7626 -14.7414 -14.7414 -14.7408 -14.7408 -3.8939 -3.8939 -3.8938 -3.8938 4.6140 4.6140 4.6842 4.6842 6.7850 6.7850 7.1405 7.1405 8.3444 8.3444 8.7316 8.7316 12.2887 12.2887 k = 0.0922 0.1597 0.4362 ( 3302 PWs) bands (ev): -17.7577 -17.7577 -17.7565 -17.7565 -17.7503 -17.7503 -17.7490 -17.7490 -14.7871 -14.7871 -14.7871 -14.7871 -14.7631 -14.7631 -14.7626 -14.7626 -14.7412 -14.7412 -14.7407 -14.7407 -3.9087 -3.9087 -3.9086 -3.9086 4.6985 4.6985 4.7601 4.7601 6.8471 6.8471 7.1639 7.1639 8.3346 8.3346 8.6757 8.6757 12.3166 12.3166 k = 0.0851 0.1474 0.4362 ( 3294 PWs) bands (ev): -17.7574 -17.7574 -17.7564 -17.7564 -17.7505 -17.7505 -17.7494 -17.7494 -14.7874 -14.7874 -14.7874 -14.7874 -14.7630 -14.7630 -14.7626 -14.7626 -14.7411 -14.7411 -14.7407 -14.7407 -3.9226 -3.9226 -3.9225 -3.9225 4.7815 4.7815 4.8346 4.8346 6.9069 6.9069 7.1841 7.1841 8.3247 8.3247 8.6197 8.6197 12.3512 12.3512 k = 0.0780 0.1351 0.4362 ( 3294 PWs) bands (ev): -17.7571 -17.7571 -17.7562 -17.7562 -17.7507 -17.7507 -17.7498 -17.7498 -14.7877 -14.7877 -14.7876 -14.7876 -14.7629 -14.7629 -14.7626 -14.7626 -14.7409 -14.7409 -14.7406 -14.7406 -3.9356 -3.9356 -3.9356 -3.9356 4.8623 4.8623 4.9070 4.9070 6.9644 6.9644 7.2018 7.2018 8.3141 8.3141 8.5637 8.5637 12.3924 12.3924 k = 0.0709 0.1228 0.4362 ( 3310 PWs) bands (ev): -17.7568 -17.7568 -17.7561 -17.7561 -17.7509 -17.7509 -17.7502 -17.7502 -14.7879 -14.7879 -14.7879 -14.7879 -14.7628 -14.7628 -14.7625 -14.7625 -14.7408 -14.7408 -14.7406 -14.7406 -3.9477 -3.9477 -3.9477 -3.9477 4.9401 4.9401 4.9768 4.9768 7.0194 7.0194 7.2174 7.2174 8.3023 8.3023 8.5081 8.5081 12.4397 12.4397 k = 0.0638 0.1106 0.4362 ( 3310 PWs) bands (ev): -17.7565 -17.7565 -17.7559 -17.7559 -17.7512 -17.7512 -17.7506 -17.7506 -14.7882 -14.7882 -14.7882 -14.7882 -14.7627 -14.7627 -14.7625 -14.7625 -14.7407 -14.7407 -14.7406 -14.7406 -3.9588 -3.9588 -3.9588 -3.9588 5.0141 5.0141 5.0432 5.0432 7.0716 7.0716 7.2316 7.2316 8.2889 8.2889 8.4534 8.4534 12.4925 12.4925 k = 0.0567 0.0983 0.4362 ( 3320 PWs) bands (ev): -17.7562 -17.7562 -17.7557 -17.7557 -17.7514 -17.7514 -17.7509 -17.7509 -14.7884 -14.7884 -14.7884 -14.7884 -14.7626 -14.7626 -14.7625 -14.7625 -14.7407 -14.7407 -14.7405 -14.7405 -3.9689 -3.9689 -3.9689 -3.9689 5.0833 5.0833 5.1055 5.1055 7.1207 7.1207 7.2451 7.2451 8.2738 8.2738 8.4003 8.4003 12.5500 12.5500 k = 0.0496 0.0860 0.4362 ( 3324 PWs) bands (ev): -17.7559 -17.7559 -17.7555 -17.7555 -17.7517 -17.7517 -17.7513 -17.7513 -14.7886 -14.7886 -14.7886 -14.7886 -14.7626 -14.7626 -14.7625 -14.7625 -14.7406 -14.7406 -14.7405 -14.7405 -3.9778 -3.9778 -3.9778 -3.9778 5.1470 5.1470 5.1631 5.1631 7.1663 7.1663 7.2582 7.2582 8.2569 8.2569 8.3496 8.3496 12.6112 12.6112 k = 0.0426 0.0737 0.4362 ( 3318 PWs) bands (ev): -17.7556 -17.7556 -17.7553 -17.7553 -17.7520 -17.7520 -17.7517 -17.7517 -14.7887 -14.7887 -14.7887 -14.7887 -14.7625 -14.7625 -14.7624 -14.7624 -14.7405 -14.7405 -14.7405 -14.7405 -3.9857 -3.9857 -3.9857 -3.9857 5.2042 5.2042 5.2151 5.2151 7.2076 7.2076 7.2712 7.2712 8.2388 8.2388 8.3023 8.3023 12.6745 12.6745 k = 0.0355 0.0614 0.4362 ( 3326 PWs) bands (ev): -17.7552 -17.7552 -17.7551 -17.7551 -17.7522 -17.7522 -17.7520 -17.7520 -14.7889 -14.7889 -14.7889 -14.7889 -14.7624 -14.7624 -14.7624 -14.7624 -14.7405 -14.7405 -14.7405 -14.7405 -3.9924 -3.9924 -3.9924 -3.9924 5.2541 5.2541 5.2608 5.2608 7.2441 7.2441 7.2843 7.2843 8.2199 8.2199 8.2598 8.2598 12.7378 12.7378 k = 0.0284 0.0491 0.4362 ( 3322 PWs) bands (ev): -17.7549 -17.7549 -17.7548 -17.7548 -17.7525 -17.7525 -17.7524 -17.7524 -14.7890 -14.7890 -14.7890 -14.7890 -14.7624 -14.7624 -14.7624 -14.7624 -14.7405 -14.7405 -14.7404 -14.7404 -3.9979 -3.9979 -3.9979 -3.9979 5.2959 5.2959 5.2996 5.2996 7.2748 7.2748 7.2971 7.2971 8.2011 8.2011 8.2232 8.2232 12.7985 12.7985 k = 0.0213 0.0369 0.4362 ( 3314 PWs) bands (ev): -17.7546 -17.7546 -17.7546 -17.7546 -17.7528 -17.7528 -17.7527 -17.7527 -14.7891 -14.7891 -14.7891 -14.7891 -14.7624 -14.7624 -14.7623 -14.7623 -14.7404 -14.7404 -14.7404 -14.7404 -4.0022 -4.0022 -4.0022 -4.0022 5.3291 5.3291 5.3306 5.3306 7.2991 7.2991 7.3091 7.3091 8.1839 8.1839 8.1937 8.1937 12.8530 12.8535 k = 0.0142 0.0246 0.4362 ( 3314 PWs) bands (ev): -17.7543 -17.7543 -17.7543 -17.7543 -17.7531 -17.7531 -17.7531 -17.7531 -14.7892 -14.7892 -14.7892 -14.7892 -14.7623 -14.7623 -14.7623 -14.7623 -14.7404 -14.7404 -14.7404 -14.7404 -4.0053 -4.0053 -4.0053 -4.0053 5.3529 5.3529 5.3534 5.3534 7.3162 7.3162 7.3193 7.3193 8.1695 8.1695 8.1725 8.1725 12.8970 12.8971 k = 0.0071 0.0123 0.4362 ( 3318 PWs) bands (ev): -17.7540 -17.7540 -17.7540 -17.7540 -17.7534 -17.7534 -17.7534 -17.7534 -14.7892 -14.7892 -14.7892 -14.7892 -14.7623 -14.7623 -14.7623 -14.7623 -14.7404 -14.7404 -14.7404 -14.7404 -4.0072 -4.0072 -4.0072 -4.0072 5.3673 5.3673 5.3674 5.3674 7.3261 7.3261 7.3265 7.3265 8.1596 8.1596 8.1600 8.1600 12.9259 12.9259 k = 0.0000 0.0000 0.4362 ( 3310 PWs) bands (ev): -17.7537 -17.7537 -17.7537 -17.7537 -17.7536 -17.7536 -17.7536 -17.7536 -14.7892 -14.7892 -14.7892 -14.7892 -14.7623 -14.7623 -14.7623 -14.7623 -14.7404 -14.7404 -14.7404 -14.7404 -4.0078 -4.0078 -4.0078 -4.0078 5.3721 5.3721 5.3721 5.3721 7.3292 7.3292 7.3292 7.3292 8.1560 8.1560 8.1560 8.1560 12.9361 12.9361 k = 0.5000 0.2887 0.4362 ( 3276 PWs) bands (ev): -17.7602 -17.7602 -17.7602 -17.7602 -17.7444 -17.7444 -17.7444 -17.7444 -14.7808 -14.7808 -14.7808 -14.7808 -14.7617 -14.7617 -14.7617 -14.7617 -14.7447 -14.7447 -14.7447 -14.7447 -3.5310 -3.5310 -3.5310 -3.5310 3.1305 3.1305 3.1305 3.1305 6.4266 6.4266 6.4266 6.4266 8.4018 8.4018 8.4018 8.4018 12.8530 12.8530 k = 0.5000 0.2887 0.4222 ( 3288 PWs) bands (ev): -17.7605 -17.7605 -17.7600 -17.7600 -17.7446 -17.7446 -17.7442 -17.7442 -14.7818 -14.7818 -14.7797 -14.7797 -14.7618 -14.7618 -14.7617 -14.7617 -14.7459 -14.7459 -14.7436 -14.7436 -3.5534 -3.5534 -3.5090 -3.5090 3.1002 3.1002 3.1654 3.1654 6.3542 6.3542 6.5001 6.5001 8.3139 8.3139 8.4893 8.4893 12.8296 12.8296 k = 0.5000 0.2887 0.4081 ( 3286 PWs) bands (ev): -17.7607 -17.7607 -17.7598 -17.7598 -17.7448 -17.7448 -17.7441 -17.7441 -14.7829 -14.7829 -14.7786 -14.7786 -14.7618 -14.7618 -14.7617 -14.7617 -14.7471 -14.7471 -14.7425 -14.7425 -3.5762 -3.5762 -3.4875 -3.4875 3.0746 3.0746 3.2048 3.2048 6.2832 6.2832 6.5742 6.5742 8.2260 8.2260 8.5758 8.5758 12.7823 12.7823 k = 0.5000 0.2887 0.3940 ( 3282 PWs) bands (ev): -17.7608 -17.7608 -17.7595 -17.7595 -17.7450 -17.7450 -17.7439 -17.7439 -14.7838 -14.7838 -14.7775 -14.7775 -14.7618 -14.7618 -14.7616 -14.7616 -14.7484 -14.7484 -14.7414 -14.7414 -3.5993 -3.5993 -3.4666 -3.4666 3.0538 3.0538 3.2484 3.2484 6.2139 6.2139 6.6484 6.6484 8.1388 8.1388 8.6607 8.6607 12.7141 12.7141 k = 0.5000 0.2887 0.3800 ( 3282 PWs) bands (ev): -17.7610 -17.7610 -17.7592 -17.7592 -17.7453 -17.7453 -17.7438 -17.7438 -14.7848 -14.7848 -14.7764 -14.7764 -14.7619 -14.7619 -14.7616 -14.7616 -14.7496 -14.7496 -14.7403 -14.7403 -3.6225 -3.6225 -3.4463 -3.4463 3.0378 3.0378 3.2963 3.2963 6.1465 6.1465 6.7221 6.7221 8.0527 8.0527 8.7435 8.7435 12.6288 12.6288 k = 0.5000 0.2887 0.3659 ( 3284 PWs) bands (ev): -17.7612 -17.7612 -17.7589 -17.7589 -17.7455 -17.7455 -17.7437 -17.7437 -14.7857 -14.7857 -14.7753 -14.7753 -14.7619 -14.7619 -14.7615 -14.7615 -14.7508 -14.7508 -14.7393 -14.7393 -3.6458 -3.6458 -3.4268 -3.4268 3.0266 3.0266 3.3480 3.3480 6.0814 6.0814 6.7944 6.7944 7.9687 7.9687 8.8232 8.8232 12.5302 12.5302 k = 0.5000 0.2887 0.3518 ( 3286 PWs) bands (ev): -17.7613 -17.7613 -17.7586 -17.7586 -17.7458 -17.7458 -17.7436 -17.7436 -14.7866 -14.7866 -14.7742 -14.7742 -14.7619 -14.7619 -14.7615 -14.7615 -14.7520 -14.7520 -14.7383 -14.7383 -3.6692 -3.6692 -3.4080 -3.4080 3.0203 3.0203 3.4035 3.4035 6.0188 6.0188 6.8639 6.8639 7.8878 7.8878 8.8990 8.8990 12.4218 12.4218 k = 0.5000 0.2887 0.3377 ( 3286 PWs) bands (ev): -17.7614 -17.7614 -17.7583 -17.7583 -17.7461 -17.7461 -17.7436 -17.7436 -14.7874 -14.7874 -14.7732 -14.7732 -14.7619 -14.7619 -14.7615 -14.7615 -14.7532 -14.7532 -14.7374 -14.7374 -3.6924 -3.6924 -3.3901 -3.3901 3.0190 3.0190 3.4625 3.4625 5.9588 5.9588 6.9288 6.9288 7.8117 7.8117 8.9698 8.9698 12.3067 12.3067 k = 0.5000 0.2887 0.3237 ( 3282 PWs) bands (ev): -17.7615 -17.7615 -17.7580 -17.7580 -17.7464 -17.7464 -17.7435 -17.7435 -14.7881 -14.7881 -14.7721 -14.7721 -14.7620 -14.7620 -14.7615 -14.7615 -14.7543 -14.7543 -14.7365 -14.7365 -3.7154 -3.7154 -3.3730 -3.3730 3.0225 3.0225 3.5246 3.5246 5.9019 5.9019 6.9859 6.9859 7.7432 7.7432 9.0343 9.0343 12.1872 12.1872 k = 0.5000 0.2887 0.3096 ( 3294 PWs) bands (ev): -17.7616 -17.7616 -17.7576 -17.7576 -17.7467 -17.7467 -17.7435 -17.7435 -14.7889 -14.7889 -14.7711 -14.7711 -14.7621 -14.7621 -14.7616 -14.7616 -14.7552 -14.7552 -14.7356 -14.7356 -3.7382 -3.7382 -3.3568 -3.3568 3.0308 3.0308 3.5894 3.5894 5.8482 5.8482 7.0308 7.0308 7.6865 7.6865 9.0910 9.0910 12.0652 12.0652 k = 0.5000 0.2887 0.2955 ( 3294 PWs) bands (ev): -17.7617 -17.7617 -17.7573 -17.7573 -17.7470 -17.7470 -17.7435 -17.7435 -14.7895 -14.7895 -14.7702 -14.7702 -14.7623 -14.7623 -14.7616 -14.7616 -14.7560 -14.7560 -14.7349 -14.7349 -3.7606 -3.7606 -3.3415 -3.3415 3.0438 3.0438 3.6566 3.6566 5.7982 5.7982 7.0574 7.0574 7.6470 7.6470 9.1386 9.1386 11.9420 11.9420 k = 0.5000 0.2887 0.2814 ( 3298 PWs) bands (ev): -17.7618 -17.7618 -17.7569 -17.7569 -17.7473 -17.7473 -17.7435 -17.7435 -14.7901 -14.7901 -14.7693 -14.7693 -14.7627 -14.7627 -14.7616 -14.7616 -14.7564 -14.7564 -14.7341 -14.7341 -3.7826 -3.7826 -3.3271 -3.3271 3.0615 3.0615 3.7255 3.7255 5.7523 5.7523 7.0600 7.0600 7.6300 7.6300 9.1754 9.1754 11.8191 11.8191 k = 0.5000 0.2887 0.2674 ( 3290 PWs) bands (ev): -17.7618 -17.7618 -17.7566 -17.7566 -17.7476 -17.7476 -17.7436 -17.7436 -14.7907 -14.7907 -14.7686 -14.7686 -14.7634 -14.7634 -14.7616 -14.7616 -14.7566 -14.7566 -14.7334 -14.7334 -3.8040 -3.8040 -3.3136 -3.3136 3.0838 3.0838 3.7957 3.7957 5.7109 5.7109 7.0373 7.0373 7.6359 7.6359 9.2001 9.2001 11.6974 11.6974 k = 0.5000 0.2887 0.2533 ( 3294 PWs) bands (ev): -17.7618 -17.7618 -17.7562 -17.7562 -17.7479 -17.7479 -17.7436 -17.7436 -14.7912 -14.7912 -14.7680 -14.7680 -14.7642 -14.7642 -14.7616 -14.7616 -14.7566 -14.7566 -14.7328 -14.7328 -3.8248 -3.8248 -3.3011 -3.3011 3.1104 3.1104 3.8663 3.8663 5.6746 5.6746 6.9936 6.9936 7.6596 7.6596 9.2121 9.2121 11.5781 11.5781 k = 0.5000 0.2887 0.2392 ( 3292 PWs) bands (ev): -17.7618 -17.7618 -17.7558 -17.7558 -17.7483 -17.7483 -17.7437 -17.7437 -14.7916 -14.7916 -14.7676 -14.7676 -14.7650 -14.7650 -14.7616 -14.7616 -14.7563 -14.7563 -14.7322 -14.7322 -3.8449 -3.8449 -3.2895 -3.2895 3.1413 3.1413 3.9363 3.9363 5.6440 5.6440 6.9357 6.9357 7.6931 7.6931 9.2114 9.2114 11.4620 11.4620 k = 0.5000 0.2887 0.2252 ( 3294 PWs) bands (ev): -17.7618 -17.7618 -17.7555 -17.7555 -17.7486 -17.7486 -17.7438 -17.7438 -14.7920 -14.7920 -14.7677 -14.7677 -14.7655 -14.7655 -14.7615 -14.7615 -14.7558 -14.7558 -14.7317 -14.7317 -3.8643 -3.8643 -3.2788 -3.2788 3.1763 3.1763 4.0049 4.0049 5.6201 5.6201 6.8692 6.8692 7.7294 7.7294 9.1989 9.1989 11.3501 11.3501 k = 0.5000 0.2887 0.2111 ( 3294 PWs) bands (ev): -17.7618 -17.7618 -17.7551 -17.7551 -17.7489 -17.7489 -17.7439 -17.7439 -14.7923 -14.7923 -14.7684 -14.7684 -14.7655 -14.7655 -14.7615 -14.7615 -14.7552 -14.7552 -14.7313 -14.7313 -3.8829 -3.8829 -3.2690 -3.2690 3.2150 3.2150 4.0706 4.0706 5.6038 5.6038 6.7979 6.7979 7.7630 7.7630 9.1769 9.1769 11.2429 11.2429 k = 0.5000 0.2887 0.1970 ( 3286 PWs) bands (ev): -17.7617 -17.7617 -17.7547 -17.7547 -17.7492 -17.7492 -17.7440 -17.7440 -14.7925 -14.7925 -14.7693 -14.7693 -14.7654 -14.7654 -14.7614 -14.7614 -14.7545 -14.7545 -14.7308 -14.7308 -3.9005 -3.9005 -3.2600 -3.2600 3.2573 3.2573 4.1321 4.1321 5.5962 5.5962 6.7244 6.7244 7.7889 7.7889 9.1488 9.1488 11.1409 11.1409 k = 0.5000 0.2887 0.1829 ( 3292 PWs) bands (ev): -17.7617 -17.7617 -17.7543 -17.7543 -17.7496 -17.7496 -17.7441 -17.7441 -14.7927 -14.7927 -14.7704 -14.7704 -14.7651 -14.7651 -14.7614 -14.7614 -14.7538 -14.7538 -14.7305 -14.7305 -3.9173 -3.9173 -3.2519 -3.2519 3.3029 3.3029 4.1878 4.1878 5.5984 5.5984 6.6506 6.6506 7.8033 7.8033 9.1186 9.1186 11.0448 11.0448 k = 0.5000 0.2887 0.1689 ( 3302 PWs) bands (ev): -17.7617 -17.7617 -17.7540 -17.7540 -17.7499 -17.7499 -17.7443 -17.7443 -14.7929 -14.7929 -14.7716 -14.7716 -14.7650 -14.7650 -14.7614 -14.7614 -14.7530 -14.7530 -14.7302 -14.7302 -3.9330 -3.9330 -3.2446 -3.2446 3.3515 3.3515 4.2364 4.2364 5.6113 5.6113 6.5778 6.5778 7.8024 7.8024 9.0907 9.0907 10.9548 10.9548 k = 0.5000 0.2887 0.1548 ( 3306 PWs) bands (ev): -17.7616 -17.7616 -17.7536 -17.7536 -17.7501 -17.7501 -17.7445 -17.7445 -14.7930 -14.7930 -14.7727 -14.7727 -14.7648 -14.7648 -14.7613 -14.7613 -14.7523 -14.7523 -14.7299 -14.7299 -3.9476 -3.9476 -3.2381 -3.2381 3.4026 3.4026 4.2764 4.2764 5.6358 5.6358 6.5074 6.5074 7.7837 7.7837 9.0689 9.0689 10.8713 10.8713 k = 0.5000 0.2887 0.1407 ( 3302 PWs) bands (ev): -17.7615 -17.7615 -17.7532 -17.7532 -17.7504 -17.7504 -17.7447 -17.7447 -14.7930 -14.7930 -14.7737 -14.7737 -14.7647 -14.7647 -14.7613 -14.7613 -14.7515 -14.7515 -14.7297 -14.7297 -3.9611 -3.9611 -3.2322 -3.2322 3.4559 3.4559 4.3069 4.3069 5.6719 5.6719 6.4406 6.4406 7.7459 7.7459 9.0556 9.0556 10.7944 10.7944 k = 0.5000 0.2887 0.1267 ( 3298 PWs) bands (ev): -17.7614 -17.7614 -17.7529 -17.7529 -17.7507 -17.7507 -17.7448 -17.7448 -14.7930 -14.7930 -14.7748 -14.7748 -14.7646 -14.7646 -14.7613 -14.7613 -14.7508 -14.7508 -14.7295 -14.7295 -3.9735 -3.9735 -3.2271 -3.2271 3.5108 3.5108 4.3275 4.3275 5.7190 5.7190 6.3789 6.3789 7.6893 7.6893 9.0515 9.0515 10.7245 10.7245 k = 0.5000 0.2887 0.1126 ( 3302 PWs) bands (ev): -17.7614 -17.7614 -17.7526 -17.7526 -17.7509 -17.7509 -17.7450 -17.7450 -14.7930 -14.7930 -14.7757 -14.7757 -14.7645 -14.7645 -14.7612 -14.7612 -14.7501 -14.7501 -14.7294 -14.7294 -3.9847 -3.9847 -3.2226 -3.2226 3.5668 3.5668 4.3384 4.3384 5.7752 5.7752 6.3244 6.3244 7.6157 7.6157 9.0558 9.0558 10.6617 10.6617 k = 0.5000 0.2887 0.0985 ( 3306 PWs) bands (ev): -17.7613 -17.7613 -17.7524 -17.7524 -17.7510 -17.7510 -17.7452 -17.7452 -14.7929 -14.7929 -14.7766 -14.7766 -14.7644 -14.7644 -14.7612 -14.7612 -14.7494 -14.7494 -14.7292 -14.7292 -3.9946 -3.9946 -3.2187 -3.2187 3.6232 3.6232 4.3403 4.3403 5.8369 5.8369 6.2806 6.2806 7.5280 7.5280 9.0666 9.0666 10.6060 10.6060 k = 0.5000 0.2887 0.0844 ( 3306 PWs) bands (ev): -17.7612 -17.7612 -17.7522 -17.7522 -17.7511 -17.7511 -17.7454 -17.7454 -14.7928 -14.7928 -14.7775 -14.7775 -14.7643 -14.7643 -14.7612 -14.7612 -14.7488 -14.7488 -14.7292 -14.7292 -4.0033 -4.0033 -3.2155 -3.2155 3.6791 3.6791 4.3341 4.3341 5.8971 5.8971 6.2535 6.2535 7.4293 7.4293 9.0815 9.0815 10.5576 10.5576 k = 0.5000 0.2887 0.0704 ( 3314 PWs) bands (ev): -17.7612 -17.7612 -17.7522 -17.7522 -17.7510 -17.7510 -17.7456 -17.7456 -14.7927 -14.7927 -14.7782 -14.7782 -14.7643 -14.7643 -14.7612 -14.7612 -14.7483 -14.7483 -14.7291 -14.7291 -4.0107 -4.0107 -3.2127 -3.2127 3.7334 3.7334 4.3213 4.3213 5.9443 5.9443 6.2540 6.2540 7.3227 7.3227 9.0982 9.0982 10.5165 10.5165 k = 0.5000 0.2887 0.0563 ( 3318 PWs) bands (ev): -17.7611 -17.7611 -17.7522 -17.7522 -17.7509 -17.7509 -17.7458 -17.7458 -14.7926 -14.7926 -14.7788 -14.7788 -14.7643 -14.7643 -14.7611 -14.7611 -14.7479 -14.7479 -14.7291 -14.7291 -4.0168 -4.0168 -3.2106 -3.2106 3.7848 3.7848 4.3036 4.3036 5.9680 5.9680 6.2912 6.2912 7.2114 7.2114 9.1146 9.1146 10.4829 10.4829 k = 0.5000 0.2887 0.0422 ( 3304 PWs) bands (ev): -17.7610 -17.7610 -17.7523 -17.7523 -17.7507 -17.7507 -17.7460 -17.7460 -14.7924 -14.7924 -14.7794 -14.7794 -14.7642 -14.7642 -14.7611 -14.7611 -14.7475 -14.7475 -14.7290 -14.7290 -4.0215 -4.0215 -3.2089 -3.2089 3.8311 3.8311 4.2832 4.2832 5.9715 5.9715 6.3596 6.3596 7.0989 7.0989 9.1290 9.1290 10.4567 10.4567 k = 0.5000 0.2887 0.0281 ( 3310 PWs) bands (ev): -17.7610 -17.7610 -17.7523 -17.7523 -17.7506 -17.7506 -17.7461 -17.7461 -14.7923 -14.7923 -14.7797 -14.7797 -14.7642 -14.7642 -14.7611 -14.7611 -14.7472 -14.7472 -14.7290 -14.7290 -4.0249 -4.0249 -3.2077 -3.2077 3.8693 3.8693 4.2635 4.2635 5.9666 5.9666 6.4434 6.4434 6.9901 6.9901 9.1402 9.1402 10.4380 10.4380 k = 0.5000 0.2887 0.0141 ( 3306 PWs) bands (ev): -17.7610 -17.7610 -17.7524 -17.7524 -17.7505 -17.7505 -17.7462 -17.7462 -14.7923 -14.7923 -14.7800 -14.7800 -14.7642 -14.7642 -14.7611 -14.7611 -14.7471 -14.7471 -14.7290 -14.7290 -4.0270 -4.0270 -3.2070 -3.2070 3.8953 3.8953 4.2486 4.2486 5.9613 5.9613 6.5238 6.5238 6.8969 6.8969 9.1473 9.1473 10.4268 10.4268 k = 0.5000 0.2887-0.0000 ( 3298 PWs) bands (ev): -17.7610 -17.7610 -17.7524 -17.7524 -17.7505 -17.7505 -17.7462 -17.7462 -14.7923 -14.7923 -14.7801 -14.7801 -14.7642 -14.7642 -14.7611 -14.7611 -14.7470 -14.7470 -14.7290 -14.7290 -4.0276 -4.0276 -3.2068 -3.2068 3.9047 3.9047 4.2429 4.2429 5.9592 5.9592 6.5632 6.5632 6.8536 6.8536 9.1497 9.1497 10.4230 10.4230 k = 0.3333 0.5774-0.0000 ( 3285 PWs) bands (ev): -17.7586 -17.7586 -17.7536 -17.7536 -17.7508 -17.7508 -17.7465 -17.7465 -14.7909 -14.7909 -14.7816 -14.7816 -14.7705 -14.7705 -14.7523 -14.7523 -14.7420 -14.7420 -14.7349 -14.7349 -3.5968 -3.5968 -3.5844 -3.5844 3.3974 3.3974 4.6837 4.6837 6.1243 6.1243 6.3503 6.3503 6.7242 6.7242 8.1187 8.1187 11.8760 11.8760 k = 0.3333 0.5774 0.0141 ( 3291 PWs) bands (ev): -17.7586 -17.7586 -17.7536 -17.7536 -17.7508 -17.7508 -17.7465 -17.7465 -14.7909 -14.7909 -14.7816 -14.7816 -14.7705 -14.7705 -14.7523 -14.7523 -14.7421 -14.7421 -14.7349 -14.7349 -3.5965 -3.5965 -3.5841 -3.5841 3.3984 3.3984 4.6756 4.6756 6.0652 6.0652 6.4100 6.4100 6.7344 6.7344 8.1141 8.1141 11.8849 11.8849 k = 0.3333 0.5774 0.0281 ( 3291 PWs) bands (ev): -17.7587 -17.7587 -17.7536 -17.7536 -17.7508 -17.7508 -17.7464 -17.7464 -14.7909 -14.7909 -14.7815 -14.7815 -14.7705 -14.7705 -14.7522 -14.7522 -14.7421 -14.7421 -14.7350 -14.7350 -3.5955 -3.5955 -3.5832 -3.5832 3.4017 3.4017 4.6519 4.6519 5.9555 5.9555 6.5213 6.5213 6.7643 6.7643 8.1009 8.1009 11.9116 11.9116 k = 0.3333 0.5774 0.0422 ( 3291 PWs) bands (ev): -17.7587 -17.7587 -17.7536 -17.7536 -17.7509 -17.7509 -17.7463 -17.7463 -14.7908 -14.7908 -14.7814 -14.7814 -14.7705 -14.7705 -14.7522 -14.7522 -14.7423 -14.7423 -14.7350 -14.7350 -3.5940 -3.5940 -3.5817 -3.5817 3.4070 3.4070 4.6139 4.6139 5.8365 5.8365 6.6417 6.6417 6.8125 6.8125 8.0804 8.0804 11.9553 11.9553 k = 0.3333 0.5774 0.0563 ( 3285 PWs) bands (ev): -17.7589 -17.7589 -17.7536 -17.7536 -17.7509 -17.7509 -17.7461 -17.7461 -14.7907 -14.7907 -14.7812 -14.7812 -14.7706 -14.7706 -14.7522 -14.7522 -14.7424 -14.7424 -14.7352 -14.7352 -3.5918 -3.5918 -3.5797 -3.5797 3.4144 3.4144 4.5638 4.5638 5.7166 5.7166 6.7611 6.7611 6.8769 6.8769 8.0555 8.0555 12.0149 12.0149 k = 0.3333 0.5774 0.0704 ( 3285 PWs) bands (ev): -17.7590 -17.7590 -17.7536 -17.7536 -17.7509 -17.7509 -17.7459 -17.7459 -14.7906 -14.7906 -14.7810 -14.7810 -14.7706 -14.7706 -14.7522 -14.7522 -14.7426 -14.7426 -14.7353 -14.7353 -3.5891 -3.5891 -3.5772 -3.5772 3.4238 3.4238 4.5037 4.5037 5.5984 5.5984 6.8740 6.8740 6.9551 6.9551 8.0305 8.0305 12.0893 12.0893 k = 0.3333 0.5774 0.0844 ( 3297 PWs) bands (ev): -17.7592 -17.7592 -17.7536 -17.7536 -17.7510 -17.7510 -17.7457 -17.7457 -14.7904 -14.7904 -14.7807 -14.7807 -14.7707 -14.7707 -14.7521 -14.7521 -14.7429 -14.7429 -14.7355 -14.7355 -3.5858 -3.5858 -3.5741 -3.5741 3.4351 3.4351 4.4360 4.4360 5.4830 5.4830 6.9743 6.9743 7.0448 7.0448 8.0114 8.0114 12.1769 12.1769 k = 0.3333 0.5774 0.0985 ( 3294 PWs) bands (ev): -17.7594 -17.7594 -17.7536 -17.7536 -17.7510 -17.7510 -17.7454 -17.7454 -14.7902 -14.7902 -14.7804 -14.7804 -14.7708 -14.7708 -14.7521 -14.7521 -14.7432 -14.7432 -14.7357 -14.7357 -3.5819 -3.5819 -3.5706 -3.5706 3.4480 3.4480 4.3627 4.3627 5.3711 5.3711 7.0542 7.0542 7.1438 7.1438 8.0066 8.0066 12.2760 12.2760 k = 0.3333 0.5774 0.1126 ( 3294 PWs) bands (ev): -17.7596 -17.7596 -17.7536 -17.7536 -17.7510 -17.7510 -17.7451 -17.7451 -14.7900 -14.7900 -14.7800 -14.7800 -14.7709 -14.7709 -14.7520 -14.7520 -14.7436 -14.7436 -14.7360 -14.7360 -3.5776 -3.5776 -3.5666 -3.5666 3.4625 3.4625 4.2856 4.2856 5.2634 5.2634 7.1056 7.1056 7.2502 7.2502 8.0251 8.0251 12.3849 12.3849 k = 0.3333 0.5774 0.1267 ( 3300 PWs) bands (ev): -17.7599 -17.7599 -17.7536 -17.7536 -17.7510 -17.7510 -17.7448 -17.7448 -14.7897 -14.7897 -14.7795 -14.7795 -14.7710 -14.7710 -14.7519 -14.7519 -14.7440 -14.7440 -14.7363 -14.7363 -3.5728 -3.5728 -3.5621 -3.5621 3.4782 3.4782 4.2060 4.2060 5.1603 5.1603 7.1229 7.1229 7.3624 7.3624 8.0729 8.0729 12.5017 12.5017 k = 0.3333 0.5774 0.1407 ( 3282 PWs) bands (ev): -17.7601 -17.7601 -17.7536 -17.7536 -17.7511 -17.7511 -17.7445 -17.7445 -14.7895 -14.7895 -14.7791 -14.7791 -14.7712 -14.7712 -14.7518 -14.7518 -14.7444 -14.7444 -14.7366 -14.7366 -3.5676 -3.5676 -3.5573 -3.5573 3.4949 3.4949 4.1253 4.1253 5.0625 5.0625 7.1074 7.1074 7.4790 7.4790 8.1498 8.1498 12.6245 12.6245 k = 0.3333 0.5774 0.1548 ( 3276 PWs) bands (ev): -17.7604 -17.7604 -17.7536 -17.7536 -17.7511 -17.7511 -17.7442 -17.7442 -14.7892 -14.7892 -14.7785 -14.7785 -14.7713 -14.7713 -14.7517 -14.7517 -14.7449 -14.7449 -14.7369 -14.7369 -3.5620 -3.5620 -3.5522 -3.5522 3.5122 3.5122 4.0445 4.0445 4.9704 4.9704 7.0652 7.0652 7.5986 7.5986 8.2500 8.2500 12.7508 12.7508 k = 0.3333 0.5774 0.1689 ( 3270 PWs) bands (ev): -17.7606 -17.7606 -17.7536 -17.7536 -17.7511 -17.7511 -17.7439 -17.7439 -14.7889 -14.7889 -14.7780 -14.7780 -14.7715 -14.7715 -14.7516 -14.7516 -14.7454 -14.7454 -14.7373 -14.7373 -3.5561 -3.5561 -3.5468 -3.5468 3.5296 3.5296 3.9643 3.9643 4.8848 4.8848 7.0038 7.0038 7.7203 7.7203 8.3665 8.3665 12.8778 12.8778 k = 0.3333 0.5774 0.1829 ( 3276 PWs) bands (ev): -17.7609 -17.7609 -17.7536 -17.7536 -17.7511 -17.7511 -17.7436 -17.7436 -14.7885 -14.7885 -14.7774 -14.7774 -14.7717 -14.7717 -14.7515 -14.7515 -14.7460 -14.7460 -14.7377 -14.7377 -3.5500 -3.5500 -3.5411 -3.5411 3.5465 3.5465 3.8855 3.8855 4.8063 4.8063 6.9292 6.9292 7.8429 7.8429 8.4936 8.4936 13.0020 13.0020 k = 0.3333 0.5774 0.1970 ( 3270 PWs) bands (ev): -17.7612 -17.7612 -17.7536 -17.7536 -17.7511 -17.7511 -17.7433 -17.7433 -14.7882 -14.7882 -14.7767 -14.7767 -14.7718 -14.7718 -14.7514 -14.7514 -14.7466 -14.7466 -14.7381 -14.7381 -3.5437 -3.5437 -3.5353 -3.5353 3.5623 3.5623 3.8086 3.8086 4.7357 4.7357 6.8457 6.8457 7.9657 7.9657 8.6272 8.6272 13.1194 13.1194 k = 0.3333 0.5774 0.2111 ( 3270 PWs) bands (ev): -17.7614 -17.7614 -17.7536 -17.7536 -17.7511 -17.7511 -17.7430 -17.7430 -14.7878 -14.7878 -14.7760 -14.7760 -14.7720 -14.7720 -14.7512 -14.7512 -14.7472 -14.7472 -14.7385 -14.7385 -3.5372 -3.5372 -3.5293 -3.5293 3.5761 3.5761 3.7342 3.7342 4.6738 4.6738 6.7565 6.7565 8.0877 8.0877 8.7642 8.7642 13.2260 13.2260 k = 0.3333 0.5774 0.2252 ( 3258 PWs) bands (ev): -17.7617 -17.7617 -17.7535 -17.7535 -17.7511 -17.7511 -17.7427 -17.7427 -14.7874 -14.7874 -14.7753 -14.7753 -14.7722 -14.7722 -14.7511 -14.7511 -14.7479 -14.7479 -14.7389 -14.7389 -3.5307 -3.5307 -3.5233 -3.5233 3.5872 3.5872 3.6627 3.6627 4.6216 4.6216 6.6635 6.6635 8.2081 8.2081 8.9026 8.9026 13.3193 13.3193 k = 0.3333 0.5774 0.2392 ( 3258 PWs) bands (ev): -17.7619 -17.7619 -17.7535 -17.7535 -17.7511 -17.7511 -17.7424 -17.7424 -14.7870 -14.7870 -14.7745 -14.7745 -14.7725 -14.7725 -14.7509 -14.7509 -14.7486 -14.7486 -14.7394 -14.7394 -3.5242 -3.5242 -3.5173 -3.5173 3.5943 3.5943 3.5948 3.5948 4.5798 4.5798 6.5684 6.5684 8.3261 8.3261 9.0406 9.0406 13.3998 13.3998 k = 0.3333 0.5774 0.2533 ( 3273 PWs) bands (ev): -17.7622 -17.7622 -17.7536 -17.7536 -17.7511 -17.7511 -17.7421 -17.7421 -14.7866 -14.7866 -14.7737 -14.7737 -14.7727 -14.7727 -14.7507 -14.7507 -14.7494 -14.7494 -14.7399 -14.7399 -3.5177 -3.5177 -3.5113 -3.5113 3.5295 3.5295 3.5981 3.5981 4.5491 4.5491 6.4722 6.4722 8.4410 8.4410 9.1769 9.1769 13.4700 13.4700 k = 0.3333 0.5774 0.2674 ( 3285 PWs) bands (ev): -17.7624 -17.7624 -17.7536 -17.7536 -17.7511 -17.7511 -17.7419 -17.7419 -14.7862 -14.7862 -14.7729 -14.7729 -14.7729 -14.7729 -14.7505 -14.7505 -14.7501 -14.7501 -14.7403 -14.7403 -3.5114 -3.5114 -3.5055 -3.5055 3.4685 3.4685 3.5969 3.5969 4.5298 4.5298 6.3760 6.3760 8.5518 8.5518 9.3103 9.3103 13.5330 13.5330 k = 0.3333 0.5774 0.2814 ( 3285 PWs) bands (ev): -17.7626 -17.7626 -17.7536 -17.7536 -17.7511 -17.7511 -17.7416 -17.7416 -14.7858 -14.7858 -14.7732 -14.7732 -14.7721 -14.7721 -14.7509 -14.7509 -14.7503 -14.7503 -14.7408 -14.7408 -3.5052 -3.5052 -3.4999 -3.4999 3.4116 3.4116 3.5912 3.5912 4.5217 4.5217 6.2806 6.2806 8.6579 8.6579 9.4394 9.4394 13.5912 13.5912 k = 0.3333 0.5774 0.2955 ( 3282 PWs) bands (ev): -17.7628 -17.7628 -17.7536 -17.7536 -17.7511 -17.7511 -17.7414 -17.7414 -14.7854 -14.7854 -14.7734 -14.7734 -14.7712 -14.7712 -14.7518 -14.7518 -14.7501 -14.7501 -14.7413 -14.7413 -3.4994 -3.4994 -3.4945 -3.4945 3.3589 3.3589 3.5816 3.5816 4.5241 4.5241 6.1866 6.1866 8.7583 8.7583 9.5632 9.5632 13.6462 13.6462 k = 0.3333 0.5774 0.3096 ( 3276 PWs) bands (ev): -17.7630 -17.7630 -17.7536 -17.7536 -17.7511 -17.7511 -17.7412 -17.7412 -14.7850 -14.7850 -14.7737 -14.7737 -14.7703 -14.7703 -14.7526 -14.7526 -14.7499 -14.7499 -14.7418 -14.7418 -3.4938 -3.4938 -3.4894 -3.4894 3.3107 3.3107 3.5688 3.5688 4.5359 4.5359 6.0949 6.0949 8.8524 8.8524 9.6805 9.6805 13.6991 13.6991 k = 0.3333 0.5774 0.3237 ( 3267 PWs) bands (ev): -17.7631 -17.7631 -17.7536 -17.7536 -17.7511 -17.7511 -17.7410 -17.7410 -14.7846 -14.7846 -14.7739 -14.7739 -14.7694 -14.7694 -14.7535 -14.7535 -14.7496 -14.7496 -14.7422 -14.7422 -3.4887 -3.4887 -3.4847 -3.4847 3.2671 3.2671 3.5540 3.5540 4.5557 4.5557 6.0062 6.0062 8.9393 8.9393 9.7900 9.7900 13.7501 13.7501 k = 0.3333 0.5774 0.3377 ( 3267 PWs) bands (ev): -17.7633 -17.7633 -17.7536 -17.7536 -17.7511 -17.7511 -17.7408 -17.7408 -14.7843 -14.7843 -14.7742 -14.7742 -14.7685 -14.7685 -14.7544 -14.7544 -14.7494 -14.7494 -14.7427 -14.7427 -3.4840 -3.4840 -3.4804 -3.4804 3.2284 3.2284 3.5382 3.5382 4.5818 4.5818 5.9213 5.9213 9.0182 9.0182 9.8906 9.8906 13.7994 13.7994 k = 0.3333 0.5774 0.3518 ( 3279 PWs) bands (ev): -17.7634 -17.7634 -17.7536 -17.7536 -17.7511 -17.7511 -17.7407 -17.7407 -14.7839 -14.7839 -14.7744 -14.7744 -14.7676 -14.7676 -14.7553 -14.7553 -14.7491 -14.7491 -14.7431 -14.7431 -3.4799 -3.4799 -3.4766 -3.4766 3.1945 3.1945 3.5225 3.5225 4.6124 4.6124 5.8413 5.8413 9.0884 9.0884 9.9811 9.9811 13.8464 13.8464 k = 0.3333 0.5774 0.3659 ( 3273 PWs) bands (ev): -17.7635 -17.7635 -17.7535 -17.7535 -17.7511 -17.7511 -17.7405 -17.7405 -14.7836 -14.7836 -14.7746 -14.7746 -14.7666 -14.7666 -14.7562 -14.7562 -14.7488 -14.7488 -14.7435 -14.7435 -3.4762 -3.4762 -3.4733 -3.4733 3.1656 3.1656 3.5078 3.5078 4.6454 4.6454 5.7675 5.7675 9.1492 9.1492 10.0602 10.0602 13.8905 13.8905 k = 0.3333 0.5774 0.3800 ( 3288 PWs) bands (ev): -17.7636 -17.7636 -17.7536 -17.7536 -17.7511 -17.7511 -17.7404 -17.7404 -14.7834 -14.7834 -14.7748 -14.7748 -14.7657 -14.7657 -14.7571 -14.7571 -14.7486 -14.7486 -14.7439 -14.7439 -3.4732 -3.4732 -3.4705 -3.4705 3.1419 3.1419 3.4948 3.4948 4.6786 4.6786 5.7017 5.7017 9.1999 9.1999 10.1268 10.1268 13.9304 13.9304 k = 0.3333 0.5774 0.3940 ( 3288 PWs) bands (ev): -17.7637 -17.7637 -17.7536 -17.7536 -17.7510 -17.7510 -17.7404 -17.7404 -14.7831 -14.7831 -14.7750 -14.7750 -14.7648 -14.7648 -14.7580 -14.7580 -14.7484 -14.7484 -14.7442 -14.7442 -3.4708 -3.4708 -3.4683 -3.4683 3.1234 3.1234 3.4842 3.4842 4.7094 4.7094 5.6460 5.6460 9.2399 9.2399 10.1798 10.1798 13.9646 13.9646 k = 0.3333 0.5774 0.4081 ( 3294 PWs) bands (ev): -17.7637 -17.7637 -17.7536 -17.7536 -17.7510 -17.7510 -17.7403 -17.7403 -14.7830 -14.7830 -14.7751 -14.7751 -14.7640 -14.7640 -14.7588 -14.7588 -14.7482 -14.7482 -14.7445 -14.7445 -3.4691 -3.4691 -3.4667 -3.4667 3.1101 3.1101 3.4762 3.4762 4.7347 4.7347 5.6030 5.6030 9.2689 9.2689 10.2184 10.2184 13.9913 13.9913 k = 0.3333 0.5774 0.4222 ( 3279 PWs) bands (ev): -17.7638 -17.7638 -17.7536 -17.7536 -17.7510 -17.7510 -17.7403 -17.7403 -14.7829 -14.7829 -14.7751 -14.7751 -14.7634 -14.7634 -14.7594 -14.7594 -14.7480 -14.7480 -14.7447 -14.7447 -3.4681 -3.4681 -3.4658 -3.4658 3.1021 3.1021 3.4714 3.4714 4.7515 4.7515 5.5757 5.5757 9.2864 9.2864 10.2419 10.2419 14.0083 14.0083 k = 0.3333 0.5774 0.4362 ( 3276 PWs) bands (ev): -17.7638 -17.7638 -17.7535 -17.7535 -17.7510 -17.7510 -17.7402 -17.7402 -14.7828 -14.7828 -14.7752 -14.7752 -14.7631 -14.7631 -14.7597 -14.7597 -14.7480 -14.7480 -14.7447 -14.7447 -3.4677 -3.4677 -3.4655 -3.4655 3.0994 3.0994 3.4697 3.4697 4.7575 4.7575 5.5663 5.5663 9.2923 9.2923 10.2497 10.2497 14.0142 14.0142 Writing output data file Bi.save init_run : 0.21s CPU 0.31s WALL ( 1 calls) electrons : 69.92s CPU 71.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 69.91s CPU 71.24s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 324 calls) cegterg : 63.72s CPU 64.74s WALL ( 363 calls) Called by sum_band: Called by *egterg: h_psi : 33.58s CPU 34.20s WALL ( 6123 calls) s_psi : 0.98s CPU 1.07s WALL ( 6123 calls) g_psi : 0.11s CPU 0.09s WALL ( 5436 calls) cdiaghg : 28.75s CPU 29.38s WALL ( 5760 calls) cegterg:over : 2.01s CPU 1.90s WALL ( 5436 calls) cegterg:upda : 1.62s CPU 1.55s WALL ( 5436 calls) cegterg:last : 0.63s CPU 0.67s WALL ( 687 calls) cdiaghg:chol : 1.45s CPU 1.52s WALL ( 5760 calls) cdiaghg:inve : 0.88s CPU 0.94s WALL ( 5760 calls) cdiaghg:para : 1.58s CPU 1.62s WALL ( 11520 calls) Called by h_psi: h_psi:vloc : 30.89s CPU 31.55s WALL ( 6123 calls) h_psi:vnl : 2.61s CPU 2.59s WALL ( 6123 calls) add_vuspsi : 1.39s CPU 1.39s WALL ( 6123 calls) General routines calbec : 1.20s CPU 1.18s WALL ( 6123 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 28.57s CPU 29.22s WALL ( 382712 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.13s WALL ( 648 calls) Parallel routines fft_scatter : 9.90s CPU 10.21s WALL ( 382735 calls) PWSCF : 1m20.46s CPU 1m29.44s WALL This run was terminated on: 14:29:58 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=