Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:38:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BI3.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 28 8 2854 1089 160 Max 55 29 9 2859 1115 166 Sum 3901 2077 583 205651 79245 11761 bravais-lattice index = 14 lattice parameter (alat) = 13.2217 a.u. unit-cell volume = 2077.4356 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.221657 celldm(2)= 1.000000 celldm(3)= 1.037861 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 1.037861 ) 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 0.963520 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5189306 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5189306 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5189306 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5189306 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5189306 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5189306 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 217 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 2) = ( 0.0192308 0.0111029 -0.0000000), wk = 0.0046083 k( 3) = ( 0.0384615 0.0222058 -0.0000000), wk = 0.0046083 k( 4) = ( 0.0576923 0.0333087 -0.0000000), wk = 0.0046083 k( 5) = ( 0.0769231 0.0444116 -0.0000000), wk = 0.0046083 k( 6) = ( 0.0961538 0.0555145 -0.0000000), wk = 0.0046083 k( 7) = ( 0.1153846 0.0666173 -0.0000000), wk = 0.0046083 k( 8) = ( 0.1346154 0.0777202 -0.0000000), wk = 0.0046083 k( 9) = ( 0.1538461 0.0888231 -0.0000000), wk = 0.0046083 k( 10) = ( 0.1730769 0.0999260 -0.0000000), wk = 0.0046083 k( 11) = ( 0.1923077 0.1110289 -0.0000000), wk = 0.0046083 k( 12) = ( 0.2115385 0.1221318 -0.0000000), wk = 0.0046083 k( 13) = ( 0.2307692 0.1332347 -0.0000000), wk = 0.0046083 k( 14) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0046083 k( 15) = ( 0.2692308 0.1554405 -0.0000000), wk = 0.0046083 k( 16) = ( 0.2884615 0.1665433 -0.0000000), wk = 0.0046083 k( 17) = ( 0.3076923 0.1776462 -0.0000000), wk = 0.0046083 k( 18) = ( 0.3269231 0.1887491 -0.0000000), wk = 0.0046083 k( 19) = ( 0.3461538 0.1998520 -0.0000000), wk = 0.0046083 k( 20) = ( 0.3653846 0.2109549 -0.0000000), wk = 0.0046083 k( 21) = ( 0.3846154 0.2220578 -0.0000000), wk = 0.0046083 k( 22) = ( 0.4038462 0.2331607 -0.0000000), wk = 0.0046083 k( 23) = ( 0.4230769 0.2442636 -0.0000000), wk = 0.0046083 k( 24) = ( 0.4423077 0.2553665 -0.0000000), wk = 0.0046083 k( 25) = ( 0.4615385 0.2664694 -0.0000000), wk = 0.0046083 k( 26) = ( 0.4807692 0.2775722 -0.0000000), wk = 0.0046083 k( 27) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0046083 k( 28) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0046083 k( 29) = ( 0.4888889 0.3079201 -0.0000000), wk = 0.0046083 k( 30) = ( 0.4777778 0.3271651 -0.0000000), wk = 0.0046083 k( 31) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0046083 k( 32) = ( 0.4555556 0.3656552 -0.0000000), wk = 0.0046083 k( 33) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0046083 k( 34) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0046083 k( 35) = ( 0.4222222 0.4233902 -0.0000000), wk = 0.0046083 k( 36) = ( 0.4111111 0.4426352 -0.0000000), wk = 0.0046083 k( 37) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0046083 k( 38) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0046083 k( 39) = ( 0.3777778 0.5003702 -0.0000000), wk = 0.0046083 k( 40) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0046083 k( 41) = ( 0.3555556 0.5388603 -0.0000000), wk = 0.0046083 k( 42) = ( 0.3444444 0.5581053 -0.0000000), wk = 0.0046083 k( 43) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046083 k( 44) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046083 k( 45) = ( 0.3222222 0.5581053 -0.0000000), wk = 0.0046083 k( 46) = ( 0.3111111 0.5388602 -0.0000000), wk = 0.0046083 k( 47) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0046083 k( 48) = ( 0.2888889 0.5003702 -0.0000000), wk = 0.0046083 k( 49) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0046083 k( 50) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0046083 k( 51) = ( 0.2555556 0.4426352 -0.0000000), wk = 0.0046083 k( 52) = ( 0.2444444 0.4233902 -0.0000000), wk = 0.0046083 k( 53) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0046083 k( 54) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0046083 k( 55) = ( 0.2111111 0.3656552 -0.0000000), wk = 0.0046083 k( 56) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0046083 k( 57) = ( 0.1888889 0.3271652 -0.0000000), wk = 0.0046083 k( 58) = ( 0.1777778 0.3079201 -0.0000000), wk = 0.0046083 k( 59) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0046083 k( 60) = ( 0.1555556 0.2694301 -0.0000000), wk = 0.0046083 k( 61) = ( 0.1444444 0.2501851 -0.0000000), wk = 0.0046083 k( 62) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0046083 k( 63) = ( 0.1222222 0.2116951 -0.0000000), wk = 0.0046083 k( 64) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0046083 k( 65) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0046083 k( 66) = ( 0.0888889 0.1539601 -0.0000000), wk = 0.0046083 k( 67) = ( 0.0777778 0.1347151 -0.0000000), wk = 0.0046083 k( 68) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0046083 k( 69) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0046083 k( 70) = ( 0.0444444 0.0769800 -0.0000000), wk = 0.0046083 k( 71) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0046083 k( 72) = ( 0.0222222 0.0384900 -0.0000000), wk = 0.0046083 k( 73) = ( 0.0111111 0.0192450 -0.0000000), wk = 0.0046083 k( 74) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 75) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 76) = ( 0.0000000 0.0000000 0.0218982), wk = 0.0046083 k( 77) = ( 0.0000000 0.0000000 0.0437964), wk = 0.0046083 k( 78) = ( 0.0000000 0.0000000 0.0656945), wk = 0.0046083 k( 79) = ( 0.0000000 0.0000000 0.0875927), wk = 0.0046083 k( 80) = ( 0.0000000 0.0000000 0.1094909), wk = 0.0046083 k( 81) = ( 0.0000000 0.0000000 0.1313891), wk = 0.0046083 k( 82) = ( 0.0000000 0.0000000 0.1532873), wk = 0.0046083 k( 83) = ( 0.0000000 0.0000000 0.1751854), wk = 0.0046083 k( 84) = ( 0.0000000 0.0000000 0.1970836), wk = 0.0046083 k( 85) = ( 0.0000000 0.0000000 0.2189818), wk = 0.0046083 k( 86) = ( 0.0000000 0.0000000 0.2408800), wk = 0.0046083 k( 87) = ( 0.0000000 0.0000000 0.2627782), wk = 0.0046083 k( 88) = ( 0.0000000 0.0000000 0.2846763), wk = 0.0046083 k( 89) = ( 0.0000000 0.0000000 0.3065745), wk = 0.0046083 k( 90) = ( 0.0000000 0.0000000 0.3284727), wk = 0.0046083 k( 91) = ( 0.0000000 0.0000000 0.3503709), wk = 0.0046083 k( 92) = ( 0.0000000 0.0000000 0.3722691), wk = 0.0046083 k( 93) = ( 0.0000000 0.0000000 0.3941672), wk = 0.0046083 k( 94) = ( 0.0000000 0.0000000 0.4160654), wk = 0.0046083 k( 95) = ( 0.0000000 0.0000000 0.4379636), wk = 0.0046083 k( 96) = ( 0.0000000 0.0000000 0.4598618), wk = 0.0046083 k( 97) = ( 0.0000000 0.0000000 0.4817600), wk = 0.0046083 k( 98) = ( 0.0000000 0.0000000 0.4817600), wk = 0.0046083 k( 99) = ( 0.0192308 0.0111029 0.4817600), wk = 0.0046083 k( 100) = ( 0.0384615 0.0222058 0.4817600), wk = 0.0046083 k( 101) = ( 0.0576923 0.0333087 0.4817600), wk = 0.0046083 k( 102) = ( 0.0769231 0.0444116 0.4817600), wk = 0.0046083 k( 103) = ( 0.0961538 0.0555145 0.4817600), wk = 0.0046083 k( 104) = ( 0.1153846 0.0666173 0.4817600), wk = 0.0046083 k( 105) = ( 0.1346154 0.0777202 0.4817600), wk = 0.0046083 k( 106) = ( 0.1538461 0.0888231 0.4817600), wk = 0.0046083 k( 107) = ( 0.1730769 0.0999260 0.4817600), wk = 0.0046083 k( 108) = ( 0.1923077 0.1110289 0.4817600), wk = 0.0046083 k( 109) = ( 0.2115385 0.1221318 0.4817600), wk = 0.0046083 k( 110) = ( 0.2307692 0.1332347 0.4817600), wk = 0.0046083 k( 111) = ( 0.2500000 0.1443376 0.4817600), wk = 0.0046083 k( 112) = ( 0.2692308 0.1554405 0.4817600), wk = 0.0046083 k( 113) = ( 0.2884615 0.1665433 0.4817600), wk = 0.0046083 k( 114) = ( 0.3076923 0.1776462 0.4817600), wk = 0.0046083 k( 115) = ( 0.3269231 0.1887491 0.4817600), wk = 0.0046083 k( 116) = ( 0.3461538 0.1998520 0.4817600), wk = 0.0046083 k( 117) = ( 0.3653846 0.2109549 0.4817600), wk = 0.0046083 k( 118) = ( 0.3846154 0.2220578 0.4817600), wk = 0.0046083 k( 119) = ( 0.4038462 0.2331607 0.4817600), wk = 0.0046083 k( 120) = ( 0.4230769 0.2442636 0.4817600), wk = 0.0046083 k( 121) = ( 0.4423077 0.2553665 0.4817600), wk = 0.0046083 k( 122) = ( 0.4615385 0.2664694 0.4817600), wk = 0.0046083 k( 123) = ( 0.4807692 0.2775722 0.4817600), wk = 0.0046083 k( 124) = ( 0.5000000 0.2886751 0.4817600), wk = 0.0046083 k( 125) = ( 0.5000000 0.2886751 0.4817600), wk = 0.0046083 k( 126) = ( 0.4888889 0.3079201 0.4817600), wk = 0.0046083 k( 127) = ( 0.4777778 0.3271651 0.4817600), wk = 0.0046083 k( 128) = ( 0.4666667 0.3464102 0.4817600), wk = 0.0046083 k( 129) = ( 0.4555556 0.3656552 0.4817600), wk = 0.0046083 k( 130) = ( 0.4444444 0.3849002 0.4817600), wk = 0.0046083 k( 131) = ( 0.4333333 0.4041452 0.4817600), wk = 0.0046083 k( 132) = ( 0.4222222 0.4233902 0.4817600), wk = 0.0046083 k( 133) = ( 0.4111111 0.4426352 0.4817600), wk = 0.0046083 k( 134) = ( 0.4000000 0.4618802 0.4817600), wk = 0.0046083 k( 135) = ( 0.3888889 0.4811252 0.4817600), wk = 0.0046083 k( 136) = ( 0.3777778 0.5003702 0.4817600), wk = 0.0046083 k( 137) = ( 0.3666667 0.5196152 0.4817600), wk = 0.0046083 k( 138) = ( 0.3555556 0.5388603 0.4817600), wk = 0.0046083 k( 139) = ( 0.3444444 0.5581053 0.4817600), wk = 0.0046083 k( 140) = ( 0.3333333 0.5773503 0.4817600), wk = 0.0046083 k( 141) = ( 0.3333333 0.5773503 0.4817600), wk = 0.0046083 k( 142) = ( 0.3222222 0.5581053 0.4817600), wk = 0.0046083 k( 143) = ( 0.3111111 0.5388602 0.4817600), wk = 0.0046083 k( 144) = ( 0.3000000 0.5196152 0.4817600), wk = 0.0046083 k( 145) = ( 0.2888889 0.5003702 0.4817600), wk = 0.0046083 k( 146) = ( 0.2777778 0.4811252 0.4817600), wk = 0.0046083 k( 147) = ( 0.2666667 0.4618802 0.4817600), wk = 0.0046083 k( 148) = ( 0.2555556 0.4426352 0.4817600), wk = 0.0046083 k( 149) = ( 0.2444444 0.4233902 0.4817600), wk = 0.0046083 k( 150) = ( 0.2333333 0.4041452 0.4817600), wk = 0.0046083 k( 151) = ( 0.2222222 0.3849002 0.4817600), wk = 0.0046083 k( 152) = ( 0.2111111 0.3656552 0.4817600), wk = 0.0046083 k( 153) = ( 0.2000000 0.3464102 0.4817600), wk = 0.0046083 k( 154) = ( 0.1888889 0.3271652 0.4817600), wk = 0.0046083 k( 155) = ( 0.1777778 0.3079201 0.4817600), wk = 0.0046083 k( 156) = ( 0.1666667 0.2886751 0.4817600), wk = 0.0046083 k( 157) = ( 0.1555556 0.2694301 0.4817600), wk = 0.0046083 k( 158) = ( 0.1444444 0.2501851 0.4817600), wk = 0.0046083 k( 159) = ( 0.1333333 0.2309401 0.4817600), wk = 0.0046083 k( 160) = ( 0.1222222 0.2116951 0.4817600), wk = 0.0046083 k( 161) = ( 0.1111111 0.1924501 0.4817600), wk = 0.0046083 k( 162) = ( 0.1000000 0.1732051 0.4817600), wk = 0.0046083 k( 163) = ( 0.0888889 0.1539601 0.4817600), wk = 0.0046083 k( 164) = ( 0.0777778 0.1347151 0.4817600), wk = 0.0046083 k( 165) = ( 0.0666667 0.1154701 0.4817600), wk = 0.0046083 k( 166) = ( 0.0555556 0.0962251 0.4817600), wk = 0.0046083 k( 167) = ( 0.0444444 0.0769800 0.4817600), wk = 0.0046083 k( 168) = ( 0.0333333 0.0577350 0.4817600), wk = 0.0046083 k( 169) = ( 0.0222222 0.0384900 0.4817600), wk = 0.0046083 k( 170) = ( 0.0111111 0.0192450 0.4817600), wk = 0.0046083 k( 171) = ( 0.0000000 0.0000000 0.4817600), wk = 0.0046083 k( 172) = ( 0.5000000 0.2886751 0.4817600), wk = 0.0046083 k( 173) = ( 0.5000000 0.2886751 0.4598618), wk = 0.0046083 k( 174) = ( 0.5000000 0.2886751 0.4379636), wk = 0.0046083 k( 175) = ( 0.5000000 0.2886751 0.4160654), wk = 0.0046083 k( 176) = ( 0.5000000 0.2886751 0.3941672), wk = 0.0046083 k( 177) = ( 0.5000000 0.2886751 0.3722691), wk = 0.0046083 k( 178) = ( 0.5000000 0.2886751 0.3503709), wk = 0.0046083 k( 179) = ( 0.5000000 0.2886751 0.3284727), wk = 0.0046083 k( 180) = ( 0.5000000 0.2886751 0.3065745), wk = 0.0046083 k( 181) = ( 0.5000000 0.2886751 0.2846763), wk = 0.0046083 k( 182) = ( 0.5000000 0.2886751 0.2627782), wk = 0.0046083 k( 183) = ( 0.5000000 0.2886751 0.2408800), wk = 0.0046083 k( 184) = ( 0.5000000 0.2886751 0.2189818), wk = 0.0046083 k( 185) = ( 0.5000000 0.2886751 0.1970836), wk = 0.0046083 k( 186) = ( 0.5000000 0.2886751 0.1751854), wk = 0.0046083 k( 187) = ( 0.5000000 0.2886751 0.1532873), wk = 0.0046083 k( 188) = ( 0.5000000 0.2886751 0.1313891), wk = 0.0046083 k( 189) = ( 0.5000000 0.2886751 0.1094909), wk = 0.0046083 k( 190) = ( 0.5000000 0.2886751 0.0875927), wk = 0.0046083 k( 191) = ( 0.5000000 0.2886751 0.0656945), wk = 0.0046083 k( 192) = ( 0.5000000 0.2886751 0.0437964), wk = 0.0046083 k( 193) = ( 0.5000000 0.2886751 0.0218982), wk = 0.0046083 k( 194) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0046083 k( 195) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0046083 k( 196) = ( 0.3333333 0.5773503 0.0218982), wk = 0.0046083 k( 197) = ( 0.3333333 0.5773503 0.0437964), wk = 0.0046083 k( 198) = ( 0.3333333 0.5773503 0.0656945), wk = 0.0046083 k( 199) = ( 0.3333333 0.5773503 0.0875927), wk = 0.0046083 k( 200) = ( 0.3333333 0.5773503 0.1094909), wk = 0.0046083 k( 201) = ( 0.3333333 0.5773503 0.1313891), wk = 0.0046083 k( 202) = ( 0.3333333 0.5773503 0.1532873), wk = 0.0046083 k( 203) = ( 0.3333333 0.5773503 0.1751854), wk = 0.0046083 k( 204) = ( 0.3333333 0.5773503 0.1970836), wk = 0.0046083 k( 205) = ( 0.3333333 0.5773503 0.2189818), wk = 0.0046083 k( 206) = ( 0.3333333 0.5773503 0.2408800), wk = 0.0046083 k( 207) = ( 0.3333333 0.5773503 0.2627782), wk = 0.0046083 k( 208) = ( 0.3333333 0.5773503 0.2846763), wk = 0.0046083 k( 209) = ( 0.3333333 0.5773503 0.3065745), wk = 0.0046083 k( 210) = ( 0.3333333 0.5773503 0.3284727), wk = 0.0046083 k( 211) = ( 0.3333333 0.5773503 0.3503709), wk = 0.0046083 k( 212) = ( 0.3333333 0.5773503 0.3722691), wk = 0.0046083 k( 213) = ( 0.3333333 0.5773503 0.3941672), wk = 0.0046083 k( 214) = ( 0.3333333 0.5773503 0.4160654), wk = 0.0046083 k( 215) = ( 0.3333333 0.5773503 0.4379636), wk = 0.0046083 k( 216) = ( 0.3333333 0.5773503 0.4598618), wk = 0.0046083 k( 217) = ( 0.3333333 0.5773503 0.4817600), wk = 0.0046083 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 2) = ( 0.0192308 -0.0000000 0.0000000), wk = 0.0046083 k( 3) = ( 0.0384615 -0.0000000 0.0000000), wk = 0.0046083 k( 4) = ( 0.0576923 -0.0000000 0.0000000), wk = 0.0046083 k( 5) = ( 0.0769231 -0.0000000 0.0000000), wk = 0.0046083 k( 6) = ( 0.0961538 -0.0000000 -0.0000000), wk = 0.0046083 k( 7) = ( 0.1153846 -0.0000000 0.0000000), wk = 0.0046083 k( 8) = ( 0.1346154 -0.0000000 0.0000000), wk = 0.0046083 k( 9) = ( 0.1538461 -0.0000000 0.0000000), wk = 0.0046083 k( 10) = ( 0.1730769 -0.0000000 -0.0000000), wk = 0.0046083 k( 11) = ( 0.1923077 -0.0000000 -0.0000000), wk = 0.0046083 k( 12) = ( 0.2115385 -0.0000000 -0.0000000), wk = 0.0046083 k( 13) = ( 0.2307692 -0.0000000 0.0000000), wk = 0.0046083 k( 14) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0046083 k( 15) = ( 0.2692308 -0.0000000 0.0000000), wk = 0.0046083 k( 16) = ( 0.2884615 -0.0000000 -0.0000000), wk = 0.0046083 k( 17) = ( 0.3076923 -0.0000000 -0.0000000), wk = 0.0046083 k( 18) = ( 0.3269231 -0.0000000 0.0000000), wk = 0.0046083 k( 19) = ( 0.3461538 -0.0000000 0.0000000), wk = 0.0046083 k( 20) = ( 0.3653846 -0.0000000 0.0000000), wk = 0.0046083 k( 21) = ( 0.3846154 -0.0000000 -0.0000000), wk = 0.0046083 k( 22) = ( 0.4038462 -0.0000000 -0.0000000), wk = 0.0046083 k( 23) = ( 0.4230769 -0.0000000 -0.0000000), wk = 0.0046083 k( 24) = ( 0.4423077 -0.0000000 -0.0000000), wk = 0.0046083 k( 25) = ( 0.4615385 -0.0000000 0.0000000), wk = 0.0046083 k( 26) = ( 0.4807692 -0.0000000 -0.0000000), wk = 0.0046083 k( 27) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0046083 k( 28) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0046083 k( 29) = ( 0.4888889 0.0222222 -0.0000000), wk = 0.0046083 k( 30) = ( 0.4777778 0.0444444 -0.0000000), wk = 0.0046083 k( 31) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0046083 k( 32) = ( 0.4555556 0.0888889 -0.0000000), wk = 0.0046083 k( 33) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0046083 k( 34) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0046083 k( 35) = ( 0.4222222 0.1555556 0.0000000), wk = 0.0046083 k( 36) = ( 0.4111111 0.1777778 -0.0000000), wk = 0.0046083 k( 37) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0046083 k( 38) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0046083 k( 39) = ( 0.3777778 0.2444444 0.0000000), wk = 0.0046083 k( 40) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0046083 k( 41) = ( 0.3555556 0.2888889 0.0000000), wk = 0.0046083 k( 42) = ( 0.3444444 0.3111111 0.0000000), wk = 0.0046083 k( 43) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0046083 k( 44) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0046083 k( 45) = ( 0.3222222 0.3222222 0.0000000), wk = 0.0046083 k( 46) = ( 0.3111111 0.3111111 0.0000000), wk = 0.0046083 k( 47) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0046083 k( 48) = ( 0.2888889 0.2888889 0.0000000), wk = 0.0046083 k( 49) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0046083 k( 50) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0046083 k( 51) = ( 0.2555556 0.2555556 0.0000000), wk = 0.0046083 k( 52) = ( 0.2444444 0.2444444 0.0000000), wk = 0.0046083 k( 53) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0046083 k( 54) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0046083 k( 55) = ( 0.2111111 0.2111111 -0.0000000), wk = 0.0046083 k( 56) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0046083 k( 57) = ( 0.1888889 0.1888889 0.0000000), wk = 0.0046083 k( 58) = ( 0.1777778 0.1777778 0.0000000), wk = 0.0046083 k( 59) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0046083 k( 60) = ( 0.1555556 0.1555556 0.0000000), wk = 0.0046083 k( 61) = ( 0.1444444 0.1444444 0.0000000), wk = 0.0046083 k( 62) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0046083 k( 63) = ( 0.1222222 0.1222222 0.0000000), wk = 0.0046083 k( 64) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0046083 k( 65) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0046083 k( 66) = ( 0.0888889 0.0888889 0.0000000), wk = 0.0046083 k( 67) = ( 0.0777778 0.0777778 0.0000000), wk = 0.0046083 k( 68) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0046083 k( 69) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0046083 k( 70) = ( 0.0444444 0.0444444 0.0000000), wk = 0.0046083 k( 71) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0046083 k( 72) = ( 0.0222222 0.0222222 0.0000000), wk = 0.0046083 k( 73) = ( 0.0111111 0.0111111 0.0000000), wk = 0.0046083 k( 74) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 75) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046083 k( 76) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0046083 k( 77) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0046083 k( 78) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0046083 k( 79) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0046083 k( 80) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0046083 k( 81) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0046083 k( 82) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0046083 k( 83) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0046083 k( 84) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0046083 k( 85) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0046083 k( 86) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0046083 k( 87) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0046083 k( 88) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0046083 k( 89) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0046083 k( 90) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0046083 k( 91) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0046083 k( 92) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0046083 k( 93) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0046083 k( 94) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0046083 k( 95) = ( 0.0000000 0.0000000 0.4545454), wk = 0.0046083 k( 96) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0046083 k( 97) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0046083 k( 98) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0046083 k( 99) = ( 0.0192308 -0.0000000 0.5000000), wk = 0.0046083 k( 100) = ( 0.0384615 -0.0000000 0.5000000), wk = 0.0046083 k( 101) = ( 0.0576923 -0.0000000 0.5000000), wk = 0.0046083 k( 102) = ( 0.0769231 -0.0000000 0.5000000), wk = 0.0046083 k( 103) = ( 0.0961538 -0.0000000 0.5000000), wk = 0.0046083 k( 104) = ( 0.1153846 -0.0000000 0.5000000), wk = 0.0046083 k( 105) = ( 0.1346154 -0.0000000 0.5000000), wk = 0.0046083 k( 106) = ( 0.1538461 -0.0000000 0.5000000), wk = 0.0046083 k( 107) = ( 0.1730769 -0.0000000 0.5000000), wk = 0.0046083 k( 108) = ( 0.1923077 -0.0000000 0.5000000), wk = 0.0046083 k( 109) = ( 0.2115385 -0.0000000 0.5000000), wk = 0.0046083 k( 110) = ( 0.2307692 -0.0000000 0.5000000), wk = 0.0046083 k( 111) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0046083 k( 112) = ( 0.2692308 -0.0000000 0.5000000), wk = 0.0046083 k( 113) = ( 0.2884615 -0.0000000 0.5000000), wk = 0.0046083 k( 114) = ( 0.3076923 -0.0000000 0.5000000), wk = 0.0046083 k( 115) = ( 0.3269231 -0.0000000 0.5000000), wk = 0.0046083 k( 116) = ( 0.3461538 -0.0000000 0.5000000), wk = 0.0046083 k( 117) = ( 0.3653846 -0.0000000 0.5000000), wk = 0.0046083 k( 118) = ( 0.3846154 -0.0000000 0.5000000), wk = 0.0046083 k( 119) = ( 0.4038462 -0.0000000 0.5000000), wk = 0.0046083 k( 120) = ( 0.4230769 -0.0000000 0.5000000), wk = 0.0046083 k( 121) = ( 0.4423077 -0.0000000 0.5000000), wk = 0.0046083 k( 122) = ( 0.4615385 -0.0000000 0.5000000), wk = 0.0046083 k( 123) = ( 0.4807692 -0.0000000 0.5000000), wk = 0.0046083 k( 124) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0046083 k( 125) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0046083 k( 126) = ( 0.4888889 0.0222222 0.5000000), wk = 0.0046083 k( 127) = ( 0.4777778 0.0444444 0.5000000), wk = 0.0046083 k( 128) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0046083 k( 129) = ( 0.4555556 0.0888889 0.5000000), wk = 0.0046083 k( 130) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0046083 k( 131) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0046083 k( 132) = ( 0.4222222 0.1555556 0.5000000), wk = 0.0046083 k( 133) = ( 0.4111111 0.1777778 0.5000000), wk = 0.0046083 k( 134) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0046083 k( 135) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0046083 k( 136) = ( 0.3777778 0.2444444 0.5000000), wk = 0.0046083 k( 137) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0046083 k( 138) = ( 0.3555556 0.2888889 0.5000000), wk = 0.0046083 k( 139) = ( 0.3444444 0.3111111 0.5000000), wk = 0.0046083 k( 140) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0046083 k( 141) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0046083 k( 142) = ( 0.3222222 0.3222222 0.5000000), wk = 0.0046083 k( 143) = ( 0.3111111 0.3111111 0.5000000), wk = 0.0046083 k( 144) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0046083 k( 145) = ( 0.2888889 0.2888889 0.5000000), wk = 0.0046083 k( 146) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0046083 k( 147) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0046083 k( 148) = ( 0.2555556 0.2555556 0.5000000), wk = 0.0046083 k( 149) = ( 0.2444444 0.2444444 0.5000000), wk = 0.0046083 k( 150) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0046083 k( 151) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0046083 k( 152) = ( 0.2111111 0.2111111 0.5000000), wk = 0.0046083 k( 153) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0046083 k( 154) = ( 0.1888889 0.1888889 0.5000000), wk = 0.0046083 k( 155) = ( 0.1777778 0.1777778 0.5000000), wk = 0.0046083 k( 156) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0046083 k( 157) = ( 0.1555556 0.1555556 0.5000000), wk = 0.0046083 k( 158) = ( 0.1444444 0.1444444 0.5000000), wk = 0.0046083 k( 159) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0046083 k( 160) = ( 0.1222222 0.1222222 0.5000000), wk = 0.0046083 k( 161) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0046083 k( 162) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0046083 k( 163) = ( 0.0888889 0.0888889 0.5000000), wk = 0.0046083 k( 164) = ( 0.0777778 0.0777778 0.5000000), wk = 0.0046083 k( 165) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0046083 k( 166) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0046083 k( 167) = ( 0.0444444 0.0444444 0.5000000), wk = 0.0046083 k( 168) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0046083 k( 169) = ( 0.0222222 0.0222222 0.5000000), wk = 0.0046083 k( 170) = ( 0.0111111 0.0111111 0.5000000), wk = 0.0046083 k( 171) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0046083 k( 172) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0046083 k( 173) = ( 0.5000000 -0.0000000 0.4772727), wk = 0.0046083 k( 174) = ( 0.5000000 -0.0000000 0.4545455), wk = 0.0046083 k( 175) = ( 0.5000000 -0.0000000 0.4318182), wk = 0.0046083 k( 176) = ( 0.5000000 -0.0000000 0.4090909), wk = 0.0046083 k( 177) = ( 0.5000000 -0.0000000 0.3863636), wk = 0.0046083 k( 178) = ( 0.5000000 -0.0000000 0.3636364), wk = 0.0046083 k( 179) = ( 0.5000000 -0.0000000 0.3409091), wk = 0.0046083 k( 180) = ( 0.5000000 -0.0000000 0.3181818), wk = 0.0046083 k( 181) = ( 0.5000000 -0.0000000 0.2954545), wk = 0.0046083 k( 182) = ( 0.5000000 -0.0000000 0.2727273), wk = 0.0046083 k( 183) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0046083 k( 184) = ( 0.5000000 -0.0000000 0.2272727), wk = 0.0046083 k( 185) = ( 0.5000000 -0.0000000 0.2045454), wk = 0.0046083 k( 186) = ( 0.5000000 -0.0000000 0.1818182), wk = 0.0046083 k( 187) = ( 0.5000000 -0.0000000 0.1590909), wk = 0.0046083 k( 188) = ( 0.5000000 -0.0000000 0.1363636), wk = 0.0046083 k( 189) = ( 0.5000000 -0.0000000 0.1136364), wk = 0.0046083 k( 190) = ( 0.5000000 -0.0000000 0.0909091), wk = 0.0046083 k( 191) = ( 0.5000000 -0.0000000 0.0681818), wk = 0.0046083 k( 192) = ( 0.5000000 -0.0000000 0.0454546), wk = 0.0046083 k( 193) = ( 0.5000000 -0.0000000 0.0227273), wk = 0.0046083 k( 194) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0046083 k( 195) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0046083 k( 196) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0046083 k( 197) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0046083 k( 198) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0046083 k( 199) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0046083 k( 200) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0046083 k( 201) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0046083 k( 202) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0046083 k( 203) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0046083 k( 204) = ( 0.3333333 0.3333333 0.2045454), wk = 0.0046083 k( 205) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0046083 k( 206) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0046083 k( 207) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0046083 k( 208) = ( 0.3333333 0.3333333 0.2954545), wk = 0.0046083 k( 209) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0046083 k( 210) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0046083 k( 211) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0046083 k( 212) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0046083 k( 213) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0046083 k( 214) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0046083 k( 215) = ( 0.3333333 0.3333333 0.4545455), wk = 0.0046083 k( 216) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0046083 k( 217) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0046083 Dense grid: 205651 G-vectors FFT dimensions: ( 75, 75, 80) Smooth grid: 79245 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 298, 58) NL pseudopotentials 0.53 Mb ( 149, 232) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2859) G-vector shells 0.01 Mb ( 1404) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 298, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.41 Mb ( 232, 2, 58) The potential is recalculated from file : ./BI3.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 5.7 secs Computing kpt #: 2 total cpu time spent up to now is 8.3 secs Computing kpt #: 3 total cpu time spent up to now is 9.9 secs Computing kpt #: 4 total cpu time spent up to now is 11.4 secs Computing kpt #: 5 total cpu time spent up to now is 12.7 secs Computing kpt #: 6 total cpu time spent up to now is 14.1 secs Computing kpt #: 7 total cpu time spent up to now is 15.6 secs Computing kpt #: 8 total cpu time spent up to now is 17.1 secs Computing kpt #: 9 total cpu time spent up to now is 18.5 secs Computing kpt #: 10 total cpu time spent up to now is 19.9 secs Computing kpt #: 11 total cpu time spent up to now is 21.1 secs Computing kpt #: 12 total cpu time spent up to now is 22.4 secs Computing kpt #: 13 total cpu time spent up to now is 23.7 secs Computing kpt #: 14 total cpu time spent up to now is 25.0 secs Computing kpt #: 15 total cpu time spent up to now is 26.3 secs Computing kpt #: 16 total cpu time spent up to now is 27.7 secs Computing kpt #: 17 total cpu time spent up to now is 29.0 secs Computing kpt #: 18 total cpu time spent up to now is 30.4 secs Computing kpt #: 19 total cpu time spent up to now is 31.8 secs Computing kpt #: 20 total cpu time spent up to now is 33.1 secs Computing kpt #: 21 total cpu time spent up to now is 34.5 secs Computing kpt #: 22 total cpu time spent up to now is 35.8 secs Computing kpt #: 23 total cpu time spent up to now is 37.0 secs Computing kpt #: 24 total cpu time spent up to now is 38.2 secs Computing kpt #: 25 total cpu time spent up to now is 39.5 secs Computing kpt #: 26 total cpu time spent up to now is 41.0 secs Computing kpt #: 27 total cpu time spent up to now is 42.3 secs Computing kpt #: 28 total cpu time spent up to now is 43.5 secs Computing kpt #: 29 total cpu time spent up to now is 44.9 secs Computing kpt #: 30 total cpu time spent up to now is 46.2 secs Computing kpt #: 31 total cpu time spent up to now is 47.6 secs Computing kpt #: 32 total cpu time spent up to now is 49.0 secs Computing kpt #: 33 total cpu time spent up to now is 50.3 secs Computing kpt #: 34 total cpu time spent up to now is 51.7 secs Computing kpt #: 35 total cpu time spent up to now is 53.1 secs Computing kpt #: 36 total cpu time spent up to now is 54.4 secs Computing kpt #: 37 total cpu time spent up to now is 55.8 secs Computing kpt #: 38 total cpu time spent up to now is 57.3 secs Computing kpt #: 39 total cpu time spent up to now is 58.6 secs Computing kpt #: 40 total cpu time spent up to now is 60.0 secs Computing kpt #: 41 total cpu time spent up to now is 61.3 secs Computing kpt #: 42 total cpu time spent up to now is 62.7 secs Computing kpt #: 43 total cpu time spent up to now is 64.1 secs Computing kpt #: 44 total cpu time spent up to now is 65.5 secs Computing kpt #: 45 total cpu time spent up to now is 66.8 secs Computing kpt #: 46 total cpu time spent up to now is 68.2 secs Computing kpt #: 47 total cpu time spent up to now is 69.6 secs Computing kpt #: 48 total cpu time spent up to now is 71.0 secs Computing kpt #: 49 total cpu time spent up to now is 72.9 secs Computing kpt #: 50 total cpu time spent up to now is 74.3 secs Computing kpt #: 51 total cpu time spent up to now is 75.6 secs Computing kpt #: 52 total cpu time spent up to now is 76.9 secs Computing kpt #: 53 total cpu time spent up to now is 78.3 secs Computing kpt #: 54 total cpu time spent up to now is 79.6 secs Computing kpt #: 55 total cpu time spent up to now is 80.9 secs Computing kpt #: 56 total cpu time spent up to now is 82.3 secs Computing kpt #: 57 total cpu time spent up to now is 83.7 secs Computing kpt #: 58 total cpu time spent up to now is 85.0 secs Computing kpt #: 59 total cpu time spent up to now is 86.5 secs Computing kpt #: 60 total cpu time spent up to now is 87.9 secs Computing kpt #: 61 total cpu time spent up to now is 89.4 secs Computing kpt #: 62 total cpu time spent up to now is 90.7 secs Computing kpt #: 63 total cpu time spent up to now is 92.0 secs Computing kpt #: 64 total cpu time spent up to now is 93.5 secs Computing kpt #: 65 total cpu time spent up to now is 95.0 secs Computing kpt #: 66 total cpu time spent up to now is 96.4 secs Computing kpt #: 67 total cpu time spent up to now is 97.9 secs Computing kpt #: 68 total cpu time spent up to now is 99.3 secs Computing kpt #: 69 total cpu time spent up to now is 100.8 secs Computing kpt #: 70 total cpu time spent up to now is 102.3 secs Computing kpt #: 71 total cpu time spent up to now is 103.8 secs Computing kpt #: 72 total cpu time spent up to now is 105.3 secs Computing kpt #: 73 total cpu time spent up to now is 107.0 secs Computing kpt #: 74 total cpu time spent up to now is 109.2 secs Computing kpt #: 75 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 112.7 secs Computing kpt #: 76 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 116.4 secs Computing kpt #: 77 total cpu time spent up to now is 119.2 secs Computing kpt #: 78 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 123.0 secs Computing kpt #: 79 total cpu time spent up to now is 124.5 secs Computing kpt #: 80 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 127.9 secs Computing kpt #: 81 total cpu time spent up to now is 129.7 secs Computing kpt #: 82 total cpu time spent up to now is 131.7 secs Computing kpt #: 83 total cpu time spent up to now is 133.2 secs Computing kpt #: 84 total cpu time spent up to now is 134.8 secs Computing kpt #: 85 total cpu time spent up to now is 136.2 secs Computing kpt #: 86 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 140.0 secs Computing kpt #: 87 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 143.5 secs Computing kpt #: 88 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 147.3 secs Computing kpt #: 89 total cpu time spent up to now is 149.5 secs Computing kpt #: 90 total cpu time spent up to now is 152.7 secs Computing kpt #: 91 total cpu time spent up to now is 155.4 secs Computing kpt #: 92 total cpu time spent up to now is 158.3 secs Computing kpt #: 93 total cpu time spent up to now is 160.4 secs Computing kpt #: 94 total cpu time spent up to now is 163.7 secs Computing kpt #: 95 total cpu time spent up to now is 166.2 secs Computing kpt #: 96 total cpu time spent up to now is 169.1 secs Computing kpt #: 97 total cpu time spent up to now is 170.7 secs Computing kpt #: 98 total cpu time spent up to now is 172.2 secs Computing kpt #: 99 total cpu time spent up to now is 173.6 secs Computing kpt #: 100 total cpu time spent up to now is 176.5 secs Computing kpt #: 101 total cpu time spent up to now is 179.4 secs Computing kpt #: 102 total cpu time spent up to now is 181.8 secs Computing kpt #: 103 total cpu time spent up to now is 183.3 secs Computing kpt #: 104 total cpu time spent up to now is 184.8 secs Computing kpt #: 105 total cpu time spent up to now is 186.2 secs Computing kpt #: 106 total cpu time spent up to now is 187.7 secs Computing kpt #: 107 total cpu time spent up to now is 189.1 secs Computing kpt #: 108 total cpu time spent up to now is 190.4 secs Computing kpt #: 109 total cpu time spent up to now is 191.8 secs Computing kpt #: 110 total cpu time spent up to now is 193.2 secs Computing kpt #: 111 total cpu time spent up to now is 194.7 secs Computing kpt #: 112 total cpu time spent up to now is 196.1 secs Computing kpt #: 113 total cpu time spent up to now is 197.7 secs Computing kpt #: 114 total cpu time spent up to now is 199.1 secs Computing kpt #: 115 total cpu time spent up to now is 200.8 secs Computing kpt #: 116 total cpu time spent up to now is 202.3 secs Computing kpt #: 117 total cpu time spent up to now is 203.9 secs Computing kpt #: 118 total cpu time spent up to now is 205.3 secs Computing kpt #: 119 total cpu time spent up to now is 206.8 secs Computing kpt #: 120 total cpu time spent up to now is 208.4 secs Computing kpt #: 121 total cpu time spent up to now is 209.9 secs Computing kpt #: 122 total cpu time spent up to now is 211.5 secs Computing kpt #: 123 total cpu time spent up to now is 212.9 secs Computing kpt #: 124 total cpu time spent up to now is 214.1 secs Computing kpt #: 125 total cpu time spent up to now is 215.3 secs Computing kpt #: 126 total cpu time spent up to now is 216.7 secs Computing kpt #: 127 total cpu time spent up to now is 218.2 secs Computing kpt #: 128 total cpu time spent up to now is 219.7 secs Computing kpt #: 129 total cpu time spent up to now is 221.0 secs Computing kpt #: 130 total cpu time spent up to now is 222.6 secs Computing kpt #: 131 total cpu time spent up to now is 224.1 secs Computing kpt #: 132 total cpu time spent up to now is 225.6 secs Computing kpt #: 133 total cpu time spent up to now is 227.2 secs Computing kpt #: 134 total cpu time spent up to now is 228.7 secs Computing kpt #: 135 total cpu time spent up to now is 230.1 secs Computing kpt #: 136 total cpu time spent up to now is 231.5 secs Computing kpt #: 137 total cpu time spent up to now is 232.8 secs Computing kpt #: 138 total cpu time spent up to now is 234.4 secs Computing kpt #: 139 total cpu time spent up to now is 235.9 secs Computing kpt #: 140 total cpu time spent up to now is 237.5 secs Computing kpt #: 141 total cpu time spent up to now is 239.5 secs Computing kpt #: 142 total cpu time spent up to now is 240.9 secs Computing kpt #: 143 total cpu time spent up to now is 242.4 secs Computing kpt #: 144 total cpu time spent up to now is 244.7 secs Computing kpt #: 145 total cpu time spent up to now is 246.2 secs Computing kpt #: 146 total cpu time spent up to now is 247.8 secs Computing kpt #: 147 total cpu time spent up to now is 249.2 secs Computing kpt #: 148 total cpu time spent up to now is 250.7 secs Computing kpt #: 149 total cpu time spent up to now is 252.2 secs Computing kpt #: 150 total cpu time spent up to now is 253.7 secs Computing kpt #: 151 total cpu time spent up to now is 255.2 secs Computing kpt #: 152 total cpu time spent up to now is 256.7 secs Computing kpt #: 153 total cpu time spent up to now is 258.1 secs Computing kpt #: 154 total cpu time spent up to now is 259.6 secs Computing kpt #: 155 total cpu time spent up to now is 261.2 secs Computing kpt #: 156 total cpu time spent up to now is 263.7 secs Computing kpt #: 157 total cpu time spent up to now is 265.2 secs Computing kpt #: 158 total cpu time spent up to now is 266.6 secs Computing kpt #: 159 total cpu time spent up to now is 268.2 secs Computing kpt #: 160 total cpu time spent up to now is 269.6 secs Computing kpt #: 161 total cpu time spent up to now is 271.2 secs Computing kpt #: 162 total cpu time spent up to now is 273.3 secs Computing kpt #: 163 total cpu time spent up to now is 275.4 secs Computing kpt #: 164 total cpu time spent up to now is 276.9 secs Computing kpt #: 165 total cpu time spent up to now is 279.7 secs Computing kpt #: 166 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 283.7 secs Computing kpt #: 167 total cpu time spent up to now is 285.5 secs Computing kpt #: 168 total cpu time spent up to now is 287.1 secs Computing kpt #: 169 total cpu time spent up to now is 288.7 secs Computing kpt #: 170 total cpu time spent up to now is 290.2 secs Computing kpt #: 171 total cpu time spent up to now is 291.8 secs Computing kpt #: 172 total cpu time spent up to now is 293.1 secs Computing kpt #: 173 total cpu time spent up to now is 294.6 secs Computing kpt #: 174 total cpu time spent up to now is 296.0 secs Computing kpt #: 175 total cpu time spent up to now is 297.4 secs Computing kpt #: 176 total cpu time spent up to now is 298.8 secs Computing kpt #: 177 total cpu time spent up to now is 300.4 secs Computing kpt #: 178 total cpu time spent up to now is 302.0 secs Computing kpt #: 179 total cpu time spent up to now is 303.4 secs Computing kpt #: 180 total cpu time spent up to now is 304.8 secs Computing kpt #: 181 total cpu time spent up to now is 306.3 secs Computing kpt #: 182 total cpu time spent up to now is 307.6 secs Computing kpt #: 183 total cpu time spent up to now is 308.8 secs Computing kpt #: 184 total cpu time spent up to now is 310.1 secs Computing kpt #: 185 total cpu time spent up to now is 311.3 secs Computing kpt #: 186 total cpu time spent up to now is 312.5 secs Computing kpt #: 187 total cpu time spent up to now is 313.7 secs Computing kpt #: 188 total cpu time spent up to now is 314.8 secs Computing kpt #: 189 total cpu time spent up to now is 316.2 secs Computing kpt #: 190 total cpu time spent up to now is 317.5 secs Computing kpt #: 191 total cpu time spent up to now is 318.7 secs Computing kpt #: 192 total cpu time spent up to now is 320.0 secs Computing kpt #: 193 total cpu time spent up to now is 321.1 secs Computing kpt #: 194 total cpu time spent up to now is 322.5 secs Computing kpt #: 195 total cpu time spent up to now is 323.9 secs Computing kpt #: 196 total cpu time spent up to now is 325.2 secs Computing kpt #: 197 total cpu time spent up to now is 326.7 secs Computing kpt #: 198 total cpu time spent up to now is 328.0 secs Computing kpt #: 199 total cpu time spent up to now is 329.4 secs Computing kpt #: 200 total cpu time spent up to now is 330.8 secs Computing kpt #: 201 total cpu time spent up to now is 332.2 secs Computing kpt #: 202 total cpu time spent up to now is 333.5 secs Computing kpt #: 203 total cpu time spent up to now is 334.9 secs Computing kpt #: 204 total cpu time spent up to now is 336.3 secs Computing kpt #: 205 total cpu time spent up to now is 337.7 secs Computing kpt #: 206 total cpu time spent up to now is 339.2 secs Computing kpt #: 207 total cpu time spent up to now is 340.6 secs Computing kpt #: 208 total cpu time spent up to now is 342.1 secs Computing kpt #: 209 total cpu time spent up to now is 343.6 secs Computing kpt #: 210 total cpu time spent up to now is 345.0 secs Computing kpt #: 211 total cpu time spent up to now is 346.4 secs Computing kpt #: 212 total cpu time spent up to now is 347.8 secs Computing kpt #: 213 total cpu time spent up to now is 349.2 secs Computing kpt #: 214 total cpu time spent up to now is 350.6 secs Computing kpt #: 215 total cpu time spent up to now is 352.1 secs Computing kpt #: 216 total cpu time spent up to now is 353.5 secs Computing kpt #: 217 total cpu time spent up to now is 355.0 secs ethr = 2.08E-08, avg # of iterations = 31.6 total cpu time spent up to now is 355.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -11.0565 -11.0565 -10.7670 -10.7670 -9.7510 -9.7510 -9.7478 -9.7478 -9.7300 -9.7300 -9.7279 -9.7279 -4.1765 -4.1765 -4.1426 -4.1426 -1.9765 -1.9765 -1.8731 -1.8731 -1.5630 -1.5630 -1.5413 -1.5413 -1.3342 -1.3342 0.2547 0.2547 0.4146 0.4146 0.5955 0.5955 0.9136 0.9136 0.9745 0.9745 1.0452 1.0452 1.0928 1.0928 1.2587 1.2587 1.3748 1.3748 1.6732 1.6732 1.9067 1.9067 4.4675 4.4675 4.5386 4.5386 6.0361 6.0361 6.2711 6.2711 7.2344 7.2350 k = 0.0192 0.0111-0.0000 ( 9861 PWs) bands (ev): -11.0560 -11.0560 -10.7668 -10.7668 -9.7521 -9.7521 -9.7491 -9.7491 -9.7294 -9.7294 -9.7274 -9.7274 -4.1757 -4.1757 -4.1419 -4.1419 -1.9760 -1.9760 -1.8727 -1.8727 -1.5623 -1.5623 -1.5408 -1.5408 -1.3335 -1.3335 0.2503 0.2503 0.4182 0.4182 0.5949 0.5949 0.9133 0.9133 0.9692 0.9692 1.0428 1.0428 1.0971 1.0971 1.2613 1.2613 1.3748 1.3748 1.6708 1.6708 1.9036 1.9036 4.4686 4.4686 4.5393 4.5393 6.0399 6.0399 6.2722 6.2722 7.2338 7.2339 k = 0.0385 0.0222-0.0000 ( 9849 PWs) bands (ev): -11.0544 -11.0544 -10.7663 -10.7663 -9.7552 -9.7552 -9.7524 -9.7524 -9.7282 -9.7282 -9.7260 -9.7260 -4.1733 -4.1733 -4.1397 -4.1397 -1.9747 -1.9747 -1.8717 -1.8717 -1.5601 -1.5601 -1.5392 -1.5392 -1.3313 -1.3313 0.2380 0.2380 0.4282 0.4282 0.5932 0.5932 0.9125 0.9125 0.9555 0.9555 1.0360 1.0360 1.1078 1.1078 1.2687 1.2687 1.3747 1.3747 1.6636 1.6636 1.8946 1.8946 4.4716 4.4716 4.5414 4.5414 6.0508 6.0508 6.2752 6.2752 7.2303 7.2303 k = 0.0577 0.0333-0.0000 ( 9842 PWs) bands (ev): -11.0519 -11.0519 -10.7654 -10.7654 -9.7601 -9.7601 -9.7568 -9.7568 -9.7275 -9.7275 -9.7237 -9.7237 -4.1694 -4.1694 -4.1362 -4.1362 -1.9726 -1.9726 -1.8699 -1.8699 -1.5566 -1.5566 -1.5366 -1.5366 -1.3276 -1.3276 0.2197 0.2197 0.4425 0.4425 0.5905 0.5905 0.9105 0.9105 0.9372 0.9372 1.0260 1.0260 1.1210 1.1210 1.2796 1.2796 1.3750 1.3750 1.6524 1.6524 1.8802 1.8802 4.4767 4.4767 4.5449 4.5449 6.0679 6.0679 6.2792 6.2792 7.2239 7.2239 k = 0.0769 0.0444-0.0000 ( 9842 PWs) bands (ev): -11.0484 -11.0484 -10.7642 -10.7642 -9.7665 -9.7665 -9.7616 -9.7616 -9.7274 -9.7274 -9.7213 -9.7213 -4.1640 -4.1640 -4.1314 -4.1314 -1.9697 -1.9697 -1.8676 -1.8676 -1.5518 -1.5518 -1.5328 -1.5328 -1.3223 -1.3223 0.1968 0.1968 0.4589 0.4589 0.5867 0.5867 0.9050 0.9050 0.9185 0.9185 1.0144 1.0144 1.1334 1.1334 1.2925 1.2925 1.3762 1.3762 1.6380 1.6380 1.8613 1.8613 4.4837 4.4837 4.5497 4.5497 6.0898 6.0898 6.2829 6.2829 7.2162 7.2162 k = 0.0962 0.0555-0.0000 ( 9858 PWs) bands (ev): -11.0438 -11.0438 -10.7627 -10.7627 -9.7740 -9.7740 -9.7667 -9.7667 -9.7281 -9.7281 -9.7189 -9.7189 -4.1572 -4.1572 -4.1252 -4.1252 -1.9663 -1.9663 -1.8647 -1.8647 -1.5456 -1.5456 -1.5276 -1.5276 -1.3155 -1.3155 0.1703 0.1703 0.4758 0.4758 0.5824 0.5824 0.8887 0.8887 0.9073 0.9073 1.0034 1.0034 1.1429 1.1429 1.3059 1.3059 1.3788 1.3788 1.6219 1.6219 1.8391 1.8391 4.4924 4.4924 4.5559 4.5559 6.1145 6.1145 6.2848 6.2848 7.2084 7.2084 k = 0.1154 0.0666-0.0000 ( 9864 PWs) bands (ev): -11.0384 -11.0384 -10.7609 -10.7609 -9.7826 -9.7826 -9.7720 -9.7720 -9.7295 -9.7295 -9.7167 -9.7167 -4.1490 -4.1490 -4.1178 -4.1178 -1.9625 -1.9625 -1.8612 -1.8612 -1.5382 -1.5382 -1.5211 -1.5211 -1.3070 -1.3070 0.1409 0.1409 0.4913 0.4913 0.5781 0.5781 0.8661 0.8661 0.8980 0.8980 0.9947 0.9947 1.1481 1.1481 1.3184 1.3184 1.3829 1.3829 1.6060 1.6060 1.8151 1.8151 4.5029 4.5029 4.5633 4.5633 6.1394 6.1394 6.2831 6.2831 7.2012 7.2012 k = 0.1346 0.0777-0.0000 ( 9852 PWs) bands (ev): -11.0320 -11.0320 -10.7589 -10.7589 -9.7918 -9.7918 -9.7775 -9.7775 -9.7317 -9.7317 -9.7147 -9.7147 -4.1396 -4.1396 -4.1092 -4.1092 -1.9584 -1.9584 -1.8572 -1.8572 -1.5297 -1.5297 -1.5130 -1.5130 -1.2969 -1.2969 0.1088 0.1088 0.5031 0.5031 0.5753 0.5753 0.8418 0.8418 0.8858 0.8858 0.9895 0.9895 1.1487 1.1487 1.3280 1.3280 1.3879 1.3879 1.5926 1.5926 1.7910 1.7910 4.5148 4.5148 4.5718 4.5718 6.1617 6.1617 6.2769 6.2769 7.1941 7.1941 k = 0.1538 0.0888-0.0000 ( 9850 PWs) bands (ev): -11.0247 -11.0247 -10.7568 -10.7568 -9.8018 -9.8018 -9.7832 -9.7832 -9.7347 -9.7347 -9.7130 -9.7130 -4.1291 -4.1291 -4.0995 -4.0995 -1.9544 -1.9544 -1.8526 -1.8526 -1.5203 -1.5203 -1.5033 -1.5033 -1.2850 -1.2850 0.0742 0.0742 0.5089 0.5089 0.5753 0.5753 0.8158 0.8158 0.8712 0.8712 0.9873 0.9873 1.1454 1.1454 1.3326 1.3326 1.3935 1.3935 1.5845 1.5845 1.7688 1.7688 4.5279 4.5279 4.5814 4.5814 6.1787 6.1787 6.2655 6.2655 7.1846 7.1846 k = 0.1731 0.0999-0.0000 ( 9858 PWs) bands (ev): -11.0166 -11.0166 -10.7546 -10.7546 -9.8122 -9.8122 -9.7888 -9.7888 -9.7384 -9.7384 -9.7115 -9.7115 -4.1175 -4.1175 -4.0888 -4.0888 -1.9504 -1.9504 -1.8474 -1.8474 -1.5101 -1.5101 -1.4919 -1.4919 -1.2714 -1.2714 0.0375 0.0375 0.5076 0.5076 0.5780 0.5780 0.7877 0.7877 0.8560 0.8560 0.9865 0.9865 1.1397 1.1397 1.3302 1.3302 1.3986 1.3986 1.5834 1.5834 1.7505 1.7505 4.5422 4.5422 4.5920 4.5920 6.1871 6.1871 6.2496 6.2496 7.1699 7.1699 k = 0.1923 0.1110-0.0000 ( 9876 PWs) bands (ev): -11.0078 -11.0078 -10.7525 -10.7525 -9.8231 -9.8231 -9.7945 -9.7945 -9.7427 -9.7427 -9.7104 -9.7104 -4.1051 -4.1051 -4.0773 -4.0773 -1.9468 -1.9468 -1.8416 -1.8416 -1.4992 -1.4992 -1.4789 -1.4789 -1.2561 -1.2561 -0.0013 -0.0013 0.5010 0.5010 0.5808 0.5808 0.7572 0.7572 0.8414 0.8414 0.9857 0.9857 1.1332 1.1332 1.3210 1.3210 1.4020 1.4020 1.5900 1.5900 1.7379 1.7379 4.5574 4.5574 4.6033 4.6033 6.1839 6.1839 6.2315 6.2315 7.1528 7.1528 k = 0.2115 0.1221-0.0000 ( 9888 PWs) bands (ev): -10.9982 -10.9982 -10.7503 -10.7503 -9.8342 -9.8342 -9.8001 -9.8001 -9.7477 -9.7477 -9.7095 -9.7095 -4.0921 -4.0921 -4.0650 -4.0650 -1.9434 -1.9434 -1.8352 -1.8352 -1.4877 -1.4877 -1.4647 -1.4647 -1.2391 -1.2391 -0.0418 -0.0418 0.4911 0.4911 0.5806 0.5806 0.7246 0.7246 0.8278 0.8278 0.9842 0.9842 1.1271 1.1271 1.3075 1.3075 1.4021 1.4021 1.6034 1.6034 1.7322 1.7322 4.5731 4.5731 4.6152 4.6152 6.1673 6.1673 6.2134 6.2134 7.1372 7.1372 k = 0.2308 0.1332-0.0000 ( 9888 PWs) bands (ev): -10.9879 -10.9879 -10.7484 -10.7484 -9.8454 -9.8454 -9.8056 -9.8056 -9.7531 -9.7531 -9.7088 -9.7088 -4.0786 -4.0786 -4.0522 -4.0522 -1.9404 -1.9404 -1.8282 -1.8282 -1.4757 -1.4757 -1.4495 -1.4495 -1.2206 -1.2206 -0.0838 -0.0838 0.4794 0.4794 0.5756 0.5756 0.6905 0.6905 0.8146 0.8146 0.9823 0.9823 1.1211 1.1211 1.2931 1.2931 1.3983 1.3983 1.6223 1.6223 1.7337 1.7337 4.5893 4.5893 4.6275 4.6275 6.1401 6.1401 6.1938 6.1938 7.1241 7.1241 k = 0.2500 0.1443-0.0000 ( 9888 PWs) bands (ev): -10.9771 -10.9771 -10.7467 -10.7467 -9.8566 -9.8566 -9.8109 -9.8109 -9.7589 -9.7589 -9.7083 -9.7083 -4.0648 -4.0648 -4.0389 -4.0389 -1.9376 -1.9376 -1.8206 -1.8206 -1.4631 -1.4631 -1.4338 -1.4338 -1.2006 -1.2006 -0.1269 -0.1269 0.4665 0.4665 0.5653 0.5653 0.6558 0.6558 0.8007 0.8007 0.9809 0.9809 1.1141 1.1141 1.2810 1.2810 1.3911 1.3911 1.6452 1.6452 1.7414 1.7414 4.6056 4.6056 4.6401 4.6401 6.1072 6.1072 6.1705 6.1705 7.1131 7.1131 k = 0.2692 0.1554-0.0000 ( 9890 PWs) bands (ev): -10.9658 -10.9658 -10.7453 -10.7453 -9.8677 -9.8677 -9.8161 -9.8161 -9.7651 -9.7651 -9.7081 -9.7081 -4.0510 -4.0510 -4.0253 -4.0253 -1.9351 -1.9351 -1.8125 -1.8125 -1.4503 -1.4503 -1.4178 -1.4178 -1.1792 -1.1792 -0.1709 -0.1709 0.4528 0.4528 0.5498 0.5498 0.6214 0.6214 0.7857 0.7857 0.9803 0.9803 1.1046 1.1046 1.2735 1.2735 1.3821 1.3821 1.6708 1.6708 1.7542 1.7542 4.6219 4.6219 4.6528 4.6528 6.0715 6.0715 6.1431 6.1431 7.1036 7.1036 k = 0.2885 0.1665-0.0000 ( 9892 PWs) bands (ev): -10.9541 -10.9541 -10.7443 -10.7443 -9.8785 -9.8785 -9.8210 -9.8210 -9.7714 -9.7714 -9.7079 -9.7079 -4.0373 -4.0373 -4.0117 -4.0117 -1.9326 -1.9326 -1.8041 -1.8041 -1.4373 -1.4373 -1.4020 -1.4020 -1.1565 -1.1565 -0.2154 -0.2154 0.4385 0.4385 0.5301 0.5301 0.5881 0.5881 0.7697 0.7697 0.9795 0.9795 1.0927 1.0927 1.2712 1.2712 1.3727 1.3727 1.6979 1.6979 1.7705 1.7705 4.6378 4.6378 4.6653 4.6653 6.0347 6.0347 6.1123 6.1123 7.0949 7.0949 k = 0.3077 0.1776-0.0000 ( 9910 PWs) bands (ev): -10.9422 -10.9422 -10.7439 -10.7439 -9.8888 -9.8888 -9.8256 -9.8256 -9.7778 -9.7778 -9.7079 -9.7079 -4.0240 -4.0240 -3.9983 -3.9983 -1.9302 -1.9302 -1.7955 -1.7955 -1.4244 -1.4244 -1.3867 -1.3867 -1.1328 -1.1328 -0.2600 -0.2600 0.4238 0.4238 0.5075 0.5075 0.5564 0.5564 0.7536 0.7536 0.9768 0.9768 1.0801 1.0801 1.2731 1.2731 1.3646 1.3646 1.7257 1.7257 1.7891 1.7891 4.6533 4.6533 4.6774 4.6774 5.9981 5.9981 6.0793 6.0793 7.0866 7.0866 k = 0.3269 0.1887-0.0000 ( 9908 PWs) bands (ev): -10.9301 -10.9301 -10.7440 -10.7440 -9.8985 -9.8985 -9.8299 -9.8299 -9.7841 -9.7841 -9.7081 -9.7081 -4.0113 -4.0113 -3.9852 -3.9852 -1.9278 -1.9278 -1.7867 -1.7867 -1.4118 -1.4118 -1.3725 -1.3725 -1.1081 -1.1081 -0.3045 -0.3045 0.4086 0.4086 0.4835 0.4835 0.5270 0.5270 0.7380 0.7380 0.9702 0.9702 1.0689 1.0689 1.2776 1.2776 1.3586 1.3586 1.7533 1.7533 1.8090 1.8090 4.6680 4.6680 4.6891 4.6891 5.9626 5.9626 6.0454 6.0454 7.0783 7.0783 k = 0.3462 0.1999-0.0000 ( 9912 PWs) bands (ev): -10.9180 -10.9180 -10.7448 -10.7448 -9.9076 -9.9076 -9.8339 -9.8339 -9.7903 -9.7903 -9.7082 -9.7082 -3.9993 -3.9993 -3.9726 -3.9726 -1.9252 -1.9252 -1.7779 -1.7779 -1.3999 -1.3999 -1.3596 -1.3596 -1.0826 -1.0826 -0.3483 -0.3483 0.3934 0.3934 0.4591 0.4591 0.5003 0.5003 0.7235 0.7235 0.9589 0.9589 1.0604 1.0604 1.2834 1.2834 1.3555 1.3555 1.7801 1.7801 1.8292 1.8292 4.6818 4.6818 4.6999 4.6999 5.9291 5.9291 6.0116 6.0116 7.0699 7.0699 k = 0.3654 0.2110-0.0000 ( 9916 PWs) bands (ev): -10.9061 -10.9061 -10.7462 -10.7462 -9.9158 -9.9158 -9.8375 -9.8375 -9.7962 -9.7962 -9.7085 -9.7085 -3.9882 -3.9882 -3.9609 -3.9609 -1.9227 -1.9227 -1.7694 -1.7694 -1.3886 -1.3886 -1.3483 -1.3483 -1.0566 -1.0566 -0.3910 -0.3910 0.3783 0.3783 0.4353 0.4353 0.4772 0.4772 0.7104 0.7104 0.9442 0.9442 1.0541 1.0541 1.2894 1.2894 1.3552 1.3552 1.8055 1.8055 1.8490 1.8490 4.6945 4.6945 4.7099 4.7099 5.8982 5.8982 5.9790 5.9790 7.0611 7.0611 k = 0.3846 0.2221-0.0000 ( 9924 PWs) bands (ev): -10.8946 -10.8946 -10.7482 -10.7482 -9.9232 -9.9232 -9.8406 -9.8406 -9.8016 -9.8016 -9.7087 -9.7087 -3.9782 -3.9782 -3.9503 -3.9503 -1.9201 -1.9201 -1.7613 -1.7613 -1.3784 -1.3784 -1.3387 -1.3387 -1.0303 -1.0303 -0.4322 -0.4322 0.3641 0.3641 0.4124 0.4124 0.4580 0.4580 0.6989 0.6989 0.9279 0.9279 1.0489 1.0489 1.2953 1.2953 1.3571 1.3571 1.8288 1.8288 1.8677 1.8677 4.7059 4.7059 4.7189 4.7189 5.8705 5.8705 5.9485 5.9485 7.0517 7.0517 k = 0.4038 0.2332-0.0000 ( 9916 PWs) bands (ev): -10.8838 -10.8838 -10.7507 -10.7507 -9.9295 -9.9295 -9.8433 -9.8433 -9.8064 -9.8064 -9.7090 -9.7090 -3.9695 -3.9695 -3.9408 -3.9408 -1.9177 -1.9177 -1.7539 -1.7539 -1.3693 -1.3693 -1.3311 -1.3311 -1.0044 -1.0044 -0.4710 -0.4710 0.3515 0.3515 0.3913 0.3913 0.4426 0.4426 0.6890 0.6890 0.9117 0.9117 1.0443 1.0443 1.3008 1.3008 1.3603 1.3603 1.8495 1.8495 1.8847 1.8847 4.7160 4.7160 4.7266 4.7266 5.8465 5.8465 5.9209 5.9209 7.0420 7.0420 k = 0.4231 0.2443-0.0000 ( 9902 PWs) bands (ev): -10.8738 -10.8738 -10.7535 -10.7535 -9.9348 -9.9348 -9.8456 -9.8456 -9.8106 -9.8106 -9.7092 -9.7092 -3.9622 -3.9622 -3.9329 -3.9329 -1.9155 -1.9155 -1.7473 -1.7473 -1.3616 -1.3616 -1.3254 -1.3254 -0.9796 -0.9796 -0.5066 -0.5066 0.3411 0.3411 0.3724 0.3724 0.4306 0.4306 0.6808 0.6808 0.8971 0.8971 1.0400 1.0400 1.3057 1.3057 1.3641 1.3641 1.8672 1.8672 1.8995 1.8995 4.7245 4.7245 4.7330 4.7330 5.8266 5.8266 5.8969 5.8969 7.0325 7.0325 k = 0.4423 0.2554-0.0000 ( 9888 PWs) bands (ev): -10.8653 -10.8653 -10.7564 -10.7564 -9.9389 -9.9389 -9.8474 -9.8474 -9.8139 -9.8139 -9.7094 -9.7094 -3.9563 -3.9563 -3.9265 -3.9265 -1.9135 -1.9135 -1.7419 -1.7419 -1.3552 -1.3552 -1.3214 -1.3214 -0.9570 -0.9570 -0.5376 -0.5376 0.3335 0.3335 0.3566 0.3566 0.4216 0.4216 0.6743 0.6743 0.8849 0.8849 1.0362 1.0362 1.3099 1.3099 1.3676 1.3676 1.8814 1.8814 1.9115 1.9115 4.7313 4.7313 4.7379 4.7379 5.8109 5.8109 5.8774 5.8774 7.0242 7.0242 k = 0.4615 0.2665-0.0000 ( 9894 PWs) bands (ev): -10.8586 -10.8586 -10.7591 -10.7591 -9.9419 -9.9419 -9.8486 -9.8486 -9.8164 -9.8164 -9.7096 -9.7096 -3.9521 -3.9521 -3.9218 -3.9218 -1.9121 -1.9121 -1.7379 -1.7379 -1.3505 -1.3505 -1.3188 -1.3188 -0.9384 -0.9384 -0.5623 -0.5623 0.3288 0.3288 0.3440 0.3440 0.4153 0.4153 0.6696 0.6696 0.8758 0.8758 1.0332 1.0332 1.3131 1.3131 1.3705 1.3705 1.8918 1.8918 1.9204 1.9204 4.7364 4.7364 4.7413 4.7413 5.7997 5.7997 5.8629 5.8629 7.0178 7.0178 k = 0.4808 0.2776-0.0000 ( 9914 PWs) bands (ev): -10.8542 -10.8542 -10.7609 -10.7609 -9.9437 -9.9437 -9.8494 -9.8494 -9.8179 -9.8179 -9.7097 -9.7097 -3.9496 -3.9496 -3.9190 -3.9190 -1.9112 -1.9112 -1.7354 -1.7354 -1.3476 -1.3476 -1.3175 -1.3175 -0.9259 -0.9259 -0.5785 -0.5785 0.3274 0.3274 0.3349 0.3349 0.4116 0.4116 0.6668 0.6668 0.8701 0.8701 1.0312 1.0312 1.3151 1.3151 1.3723 1.3723 1.8981 1.8981 1.9259 1.9259 4.7397 4.7397 4.7433 4.7433 5.7930 5.7930 5.8540 5.8540 7.0139 7.0139 k = 0.5000 0.2887-0.0000 ( 9914 PWs) bands (ev): -10.8527 -10.8527 -10.7616 -10.7616 -9.9443 -9.9443 -9.8497 -9.8497 -9.8184 -9.8184 -9.7097 -9.7097 -3.9487 -3.9487 -3.9180 -3.9180 -1.9109 -1.9109 -1.7345 -1.7345 -1.3466 -1.3466 -1.3170 -1.3170 -0.9214 -0.9214 -0.5842 -0.5842 0.3293 0.3293 0.3296 0.3296 0.4103 0.4103 0.6659 0.6659 0.8682 0.8682 1.0306 1.0306 1.3158 1.3158 1.3729 1.3729 1.9003 1.9003 1.9277 1.9277 4.7408 4.7408 4.7439 4.7439 5.7907 5.7907 5.8509 5.8509 7.0125 7.0125 k = 0.5000 0.2887-0.0000 ( 9914 PWs) bands (ev): -10.8527 -10.8527 -10.7616 -10.7616 -9.9443 -9.9443 -9.8497 -9.8497 -9.8184 -9.8184 -9.7097 -9.7097 -3.9487 -3.9487 -3.9180 -3.9180 -1.9109 -1.9109 -1.7345 -1.7345 -1.3466 -1.3466 -1.3170 -1.3170 -0.9214 -0.9214 -0.5842 -0.5842 0.3293 0.3293 0.3296 0.3296 0.4103 0.4103 0.6659 0.6659 0.8682 0.8682 1.0306 1.0306 1.3158 1.3158 1.3729 1.3729 1.9003 1.9003 1.9277 1.9277 4.7408 4.7408 4.7439 4.7439 5.7907 5.7907 5.8509 5.8509 7.0125 7.0125 k = 0.4889 0.3079-0.0000 ( 9916 PWs) bands (ev): -10.8524 -10.8524 -10.7616 -10.7616 -9.9447 -9.9447 -9.8494 -9.8494 -9.8182 -9.8182 -9.7102 -9.7102 -3.9481 -3.9481 -3.9176 -3.9176 -1.9107 -1.9107 -1.7343 -1.7343 -1.3482 -1.3482 -1.3170 -1.3170 -0.9205 -0.9205 -0.5844 -0.5844 0.3190 0.3190 0.3367 0.3367 0.4088 0.4088 0.6704 0.6704 0.8681 0.8681 1.0301 1.0301 1.3159 1.3159 1.3730 1.3730 1.9009 1.9009 1.9285 1.9285 4.7405 4.7405 4.7446 4.7446 5.7860 5.7860 5.8470 5.8470 7.0058 7.0058 k = 0.4778 0.3272-0.0000 ( 9892 PWs) bands (ev): -10.8514 -10.8514 -10.7617 -10.7617 -9.9460 -9.9460 -9.8486 -9.8486 -9.8178 -9.8178 -9.7116 -9.7116 -3.9464 -3.9464 -3.9163 -3.9163 -1.9102 -1.9102 -1.7337 -1.7337 -1.3527 -1.3527 -1.3172 -1.3172 -0.9177 -0.9177 -0.5850 -0.5850 0.3039 0.3039 0.3421 0.3421 0.4055 0.4055 0.6828 0.6828 0.8676 0.8676 1.0288 1.0288 1.3162 1.3162 1.3731 1.3731 1.9029 1.9029 1.9310 1.9310 4.7401 4.7401 4.7462 4.7462 5.7723 5.7723 5.8353 5.8353 6.9999 6.9999 k = 0.4667 0.3464-0.0000 ( 9876 PWs) bands (ev): -10.8497 -10.8497 -10.7620 -10.7620 -9.9481 -9.9481 -9.8473 -9.8473 -9.8171 -9.8171 -9.7140 -9.7140 -3.9436 -3.9436 -3.9142 -3.9142 -1.9094 -1.9094 -1.7327 -1.7327 -1.3597 -1.3597 -1.3179 -1.3179 -0.9130 -0.9130 -0.5860 -0.5860 0.2833 0.2833 0.3466 0.3466 0.4026 0.4026 0.7005 0.7005 0.8670 0.8670 1.0267 1.0267 1.3165 1.3165 1.3734 1.3734 1.9062 1.9062 1.9350 1.9350 4.7400 4.7400 4.7483 4.7483 5.7512 5.7512 5.8163 5.8163 7.0014 7.0014 k = 0.4556 0.3657-0.0000 ( 9892 PWs) bands (ev): -10.8474 -10.8474 -10.7623 -10.7623 -9.9509 -9.9509 -9.8455 -9.8455 -9.8161 -9.8161 -9.7172 -9.7172 -3.9398 -3.9398 -3.9115 -3.9115 -1.9083 -1.9083 -1.7311 -1.7311 -1.3687 -1.3687 -1.3193 -1.3193 -0.9064 -0.9064 -0.5877 -0.5877 0.2579 0.2579 0.3508 0.3508 0.4015 0.4015 0.7205 0.7205 0.8662 0.8662 1.0242 1.0242 1.3167 1.3167 1.3739 1.3739 1.9107 1.9107 1.9404 1.9404 4.7403 4.7403 4.7505 4.7505 5.7246 5.7246 5.7912 5.7912 7.0105 7.0105 k = 0.4444 0.3849-0.0000 ( 9894 PWs) bands (ev): -10.8445 -10.8445 -10.7628 -10.7628 -9.9543 -9.9543 -9.8434 -9.8434 -9.8149 -9.8149 -9.7213 -9.7213 -3.9352 -3.9352 -3.9081 -3.9081 -1.9069 -1.9069 -1.7290 -1.7290 -1.3792 -1.3792 -1.3215 -1.3215 -0.8981 -0.8981 -0.5901 -0.5901 0.2292 0.2292 0.3549 0.3549 0.4026 0.4026 0.7402 0.7402 0.8656 0.8656 1.0217 1.0217 1.3165 1.3165 1.3748 1.3748 1.9162 1.9162 1.9469 1.9469 4.7411 4.7411 4.7530 4.7530 5.6944 5.6944 5.7613 5.7613 7.0263 7.0263 k = 0.4333 0.4041-0.0000 ( 9898 PWs) bands (ev): -10.8410 -10.8410 -10.7635 -10.7635 -9.9580 -9.9580 -9.8409 -9.8409 -9.8135 -9.8135 -9.7262 -9.7262 -3.9299 -3.9299 -3.9043 -3.9043 -1.9053 -1.9053 -1.7262 -1.7262 -1.3909 -1.3909 -1.3245 -1.3245 -0.8880 -0.8880 -0.5935 -0.5935 0.1990 0.1990 0.3590 0.3590 0.4055 0.4055 0.7574 0.7574 0.8652 0.8652 1.0198 1.0198 1.3160 1.3160 1.3761 1.3761 1.9227 1.9227 1.9545 1.9545 4.7425 4.7425 4.7554 4.7554 5.6626 5.6626 5.7283 5.7283 7.0475 7.0475 k = 0.4222 0.4234-0.0000 ( 9906 PWs) bands (ev): -10.8370 -10.8370 -10.7646 -10.7646 -9.9621 -9.9621 -9.8380 -9.8380 -9.8118 -9.8118 -9.7318 -9.7318 -3.9240 -3.9240 -3.9003 -3.9003 -1.9035 -1.9035 -1.7226 -1.7226 -1.4035 -1.4035 -1.3282 -1.3282 -0.8762 -0.8762 -0.5983 -0.5983 0.1688 0.1688 0.3631 0.3631 0.4097 0.4097 0.7707 0.7707 0.8651 0.8651 1.0192 1.0192 1.3148 1.3148 1.3778 1.3778 1.9299 1.9299 1.9627 1.9627 4.7442 4.7442 4.7578 4.7578 5.6308 5.6308 5.6940 5.6940 7.0728 7.0728 k = 0.4111 0.4426-0.0000 ( 9912 PWs) bands (ev): -10.8324 -10.8324 -10.7659 -10.7659 -9.9663 -9.9663 -9.8349 -9.8349 -9.8100 -9.8100 -9.7379 -9.7379 -3.9179 -3.9179 -3.8962 -3.8962 -1.9016 -1.9016 -1.7184 -1.7184 -1.4164 -1.4164 -1.3323 -1.3323 -0.8627 -0.8627 -0.6046 -0.6046 0.1397 0.1397 0.3672 0.3672 0.4150 0.4150 0.7792 0.7792 0.8648 0.8648 1.0207 1.0207 1.3131 1.3131 1.3798 1.3798 1.9375 1.9375 1.9713 1.9713 4.7464 4.7464 4.7601 4.7601 5.6003 5.6003 5.6600 5.6600 7.1010 7.1010 k = 0.4000 0.4619-0.0000 ( 9898 PWs) bands (ev): -10.8274 -10.8274 -10.7677 -10.7677 -9.9703 -9.9703 -9.8316 -9.8316 -9.8081 -9.8081 -9.7444 -9.7444 -3.9116 -3.9116 -3.8922 -3.8922 -1.8997 -1.8997 -1.7134 -1.7134 -1.4294 -1.4294 -1.3367 -1.3367 -0.8474 -0.8474 -0.6130 -0.6130 0.1128 0.1128 0.3712 0.3712 0.4207 0.4207 0.7832 0.7832 0.8637 0.8637 1.0245 1.0245 1.3110 1.3110 1.3822 1.3822 1.9453 1.9453 1.9799 1.9799 4.7489 4.7489 4.7621 4.7621 5.5724 5.5724 5.6275 5.6275 7.1309 7.1309 k = 0.3889 0.4811-0.0000 ( 9900 PWs) bands (ev): -10.8220 -10.8220 -10.7700 -10.7700 -9.9742 -9.9742 -9.8281 -9.8281 -9.8062 -9.8062 -9.7512 -9.7512 -3.9056 -3.9056 -3.8886 -3.8886 -1.8978 -1.8978 -1.7079 -1.7079 -1.4420 -1.4420 -1.3410 -1.3410 -0.8306 -0.8306 -0.6236 -0.6236 0.0889 0.0889 0.3750 0.3750 0.4267 0.4267 0.7838 0.7838 0.8611 0.8611 1.0303 1.0303 1.3085 1.3085 1.3846 1.3846 1.9528 1.9528 1.9882 1.9882 4.7516 4.7516 4.7637 4.7637 5.5479 5.5479 5.5979 5.5979 7.1611 7.1611 k = 0.3778 0.5004-0.0000 ( 9908 PWs) bands (ev): -10.8163 -10.8163 -10.7729 -10.7729 -9.9777 -9.9777 -9.8243 -9.8243 -9.8044 -9.8044 -9.7580 -9.7580 -3.9000 -3.9000 -3.8854 -3.8854 -1.8960 -1.8960 -1.7022 -1.7022 -1.4536 -1.4536 -1.3451 -1.3451 -0.8121 -0.8121 -0.6369 -0.6369 0.0688 0.0688 0.3783 0.3783 0.4323 0.4323 0.7823 0.7823 0.8571 0.8571 1.0373 1.0373 1.3061 1.3061 1.3869 1.3869 1.9598 1.9598 1.9958 1.9958 4.7545 4.7545 4.7650 4.7650 5.5275 5.5275 5.5720 5.5720 7.1901 7.1901 k = 0.3667 0.5196-0.0000 ( 9912 PWs) bands (ev): -10.8103 -10.8103 -10.7764 -10.7764 -9.9806 -9.9806 -9.8204 -9.8204 -9.8031 -9.8031 -9.7643 -9.7643 -3.8951 -3.8951 -3.8828 -3.8828 -1.8945 -1.8945 -1.6966 -1.6966 -1.4636 -1.4636 -1.3486 -1.3486 -0.7920 -0.7920 -0.6529 -0.6529 0.0528 0.0528 0.3810 0.3810 0.4372 0.4372 0.7796 0.7796 0.8523 0.8523 1.0442 1.0442 1.3039 1.3039 1.3889 1.3889 1.9659 1.9659 2.0024 2.0024 4.7573 4.7573 4.7657 4.7657 5.5117 5.5117 5.5507 5.5507 7.2162 7.2162 k = 0.3556 0.5389-0.0000 ( 9920 PWs) bands (ev): -10.8041 -10.8041 -10.7807 -10.7807 -9.9829 -9.9829 -9.8164 -9.8164 -9.8028 -9.8028 -9.7696 -9.7696 -3.8912 -3.8912 -3.8810 -3.8810 -1.8933 -1.8933 -1.6919 -1.6919 -1.4715 -1.4715 -1.3512 -1.3512 -0.7706 -0.7706 -0.6715 -0.6715 0.0414 0.0414 0.3830 0.3830 0.4410 0.4410 0.7768 0.7768 0.8479 0.8479 1.0499 1.0499 1.3022 1.3022 1.3905 1.3905 1.9706 1.9706 2.0075 2.0075 4.7600 4.7600 4.7659 4.7659 5.5006 5.5006 5.5347 5.5347 7.2370 7.2370 k = 0.3444 0.5581-0.0000 ( 9900 PWs) bands (ev): -10.7979 -10.7979 -10.7857 -10.7857 -9.9843 -9.9843 -9.8124 -9.8124 -9.8040 -9.8040 -9.7730 -9.7730 -3.8887 -3.8887 -3.8799 -3.8799 -1.8925 -1.8925 -1.6886 -1.6886 -1.4766 -1.4766 -1.3529 -1.3529 -0.7486 -0.7486 -0.6921 -0.6921 0.0346 0.0346 0.3842 0.3842 0.4433 0.4433 0.7747 0.7747 0.8446 0.8446 1.0537 1.0537 1.3011 1.3011 1.3916 1.3916 1.9737 1.9737 2.0108 2.0108 4.7623 4.7623 4.7655 4.7655 5.4941 5.4941 5.5247 5.5247 7.2501 7.2501 k = 0.3333 0.5774-0.0000 ( 9924 PWs) bands (ev): -10.7917 -10.7917 -10.7914 -10.7914 -9.9848 -9.9848 -9.8094 -9.8094 -9.8062 -9.8062 -9.7741 -9.7741 -3.8878 -3.8878 -3.8795 -3.8795 -1.8922 -1.8922 -1.6873 -1.6873 -1.4783 -1.4783 -1.3535 -1.3535 -0.7335 -0.7335 -0.7067 -0.7067 0.0324 0.0324 0.3846 0.3846 0.4441 0.4441 0.7738 0.7738 0.8434 0.8434 1.0550 1.0550 1.3008 1.3008 1.3920 1.3920 1.9748 1.9748 2.0119 2.0119 4.7637 4.7637 4.7647 4.7647 5.4920 5.4920 5.5212 5.5212 7.2544 7.2544 k = 0.3333 0.5774-0.0000 ( 9924 PWs) bands (ev): -10.7917 -10.7917 -10.7914 -10.7914 -9.9848 -9.9848 -9.8094 -9.8094 -9.8062 -9.8062 -9.7741 -9.7741 -3.8878 -3.8878 -3.8795 -3.8795 -1.8922 -1.8922 -1.6873 -1.6873 -1.4783 -1.4783 -1.3535 -1.3535 -0.7335 -0.7335 -0.7067 -0.7067 0.0324 0.0324 0.3846 0.3846 0.4441 0.4441 0.7738 0.7738 0.8434 0.8434 1.0550 1.0550 1.3008 1.3008 1.3920 1.3920 1.9748 1.9748 2.0119 2.0119 4.7637 4.7637 4.7647 4.7647 5.4920 5.4920 5.5212 5.5212 7.2544 7.2544 k = 0.3222 0.5581-0.0000 ( 9904 PWs) bands (ev): -10.7983 -10.7983 -10.7853 -10.7853 -9.9843 -9.9843 -9.8130 -9.8130 -9.8031 -9.8031 -9.7732 -9.7732 -3.8887 -3.8887 -3.8799 -3.8799 -1.8925 -1.8925 -1.6886 -1.6886 -1.4766 -1.4766 -1.3529 -1.3529 -0.7502 -0.7502 -0.6903 -0.6903 0.0345 0.0345 0.3843 0.3843 0.4434 0.4434 0.7748 0.7748 0.8447 0.8447 1.0537 1.0537 1.3011 1.3011 1.3916 1.3916 1.9736 1.9736 2.0107 2.0107 4.7622 4.7622 4.7655 4.7655 5.4941 5.4941 5.5247 5.5247 7.2510 7.2510 k = 0.3111 0.5389-0.0000 ( 9908 PWs) bands (ev): -10.8058 -10.8058 -10.7793 -10.7793 -9.9827 -9.9827 -9.8186 -9.8186 -9.7988 -9.7988 -9.7711 -9.7711 -3.8914 -3.8914 -3.8814 -3.8814 -1.8934 -1.8934 -1.6925 -1.6925 -1.4716 -1.4716 -1.3514 -1.3514 -0.7775 -0.7775 -0.6638 -0.6638 0.0407 0.0407 0.3836 0.3836 0.4416 0.4416 0.7782 0.7782 0.8486 0.8486 1.0500 1.0500 1.3018 1.3018 1.3903 1.3903 1.9700 1.9700 2.0068 2.0068 4.7595 4.7595 4.7658 4.7658 5.5003 5.5003 5.5350 5.5350 7.2433 7.2433 k = 0.3000 0.5196-0.0000 ( 9906 PWs) bands (ev): -10.8142 -10.8142 -10.7735 -10.7735 -9.9799 -9.9799 -9.8244 -9.8244 -9.7944 -9.7944 -9.7683 -9.7683 -3.8956 -3.8956 -3.8841 -3.8841 -1.8948 -1.8948 -1.6986 -1.6986 -1.4641 -1.4641 -1.3492 -1.3492 -0.8071 -0.8071 -0.6348 -0.6348 0.0505 0.0505 0.3831 0.3831 0.4393 0.4393 0.7840 0.7840 0.8550 0.8550 1.0444 1.0444 1.3026 1.3026 1.3880 1.3880 1.9637 1.9637 2.0002 2.0002 4.7559 4.7559 4.7652 4.7652 5.5109 5.5109 5.5517 5.5517 7.2348 7.2348 k = 0.2889 0.5004-0.0000 ( 9888 PWs) bands (ev): -10.8233 -10.8233 -10.7680 -10.7680 -9.9760 -9.9760 -9.8300 -9.8300 -9.7898 -9.7898 -9.7650 -9.7650 -3.9014 -3.9014 -3.8882 -3.8882 -1.8967 -1.8967 -1.7065 -1.7065 -1.4549 -1.4549 -1.3466 -1.3466 -0.8380 -0.8380 -0.6043 -0.6043 0.0635 0.0635 0.3832 0.3832 0.4374 0.4374 0.7923 0.7923 0.8634 0.8634 1.0373 1.0373 1.3032 1.3032 1.3849 1.3849 1.9547 1.9547 1.9907 1.9907 4.7513 4.7513 4.7636 4.7636 5.5261 5.5261 5.5741 5.5741 7.2283 7.2283 k = 0.2778 0.4811-0.0000 ( 9888 PWs) bands (ev): -10.8332 -10.8332 -10.7629 -10.7629 -9.9710 -9.9710 -9.8351 -9.8351 -9.7853 -9.7853 -9.7614 -9.7614 -3.9085 -3.9085 -3.8938 -3.8938 -1.8991 -1.8991 -1.7156 -1.7156 -1.4449 -1.4449 -1.3442 -1.3442 -0.8695 -0.8695 -0.5723 -0.5723 0.0794 0.0794 0.3846 0.3846 0.4370 0.4370 0.8028 0.8028 0.8734 0.8734 1.0296 1.0296 1.3033 1.3033 1.3807 1.3807 1.9431 1.9431 1.9783 1.9783 4.7459 4.7459 4.7607 4.7607 5.5459 5.5459 5.6018 5.6018 7.2252 7.2252 k = 0.2667 0.4619-0.0000 ( 9890 PWs) bands (ev): -10.8438 -10.8438 -10.7583 -10.7583 -9.9649 -9.9649 -9.8394 -9.8394 -9.7807 -9.7807 -9.7578 -9.7578 -3.9169 -3.9169 -3.9008 -3.9008 -1.9018 -1.9018 -1.7256 -1.7256 -1.4352 -1.4352 -1.3425 -1.3425 -0.9012 -0.9012 -0.5390 -0.5390 0.0979 0.0979 0.3879 0.3879 0.4390 0.4390 0.8147 0.8147 0.8842 0.8842 1.0223 1.0223 1.3028 1.3028 1.3758 1.3758 1.9289 1.9289 1.9631 1.9631 4.7394 4.7394 4.7565 4.7565 5.5702 5.5702 5.6344 5.6344 7.2261 7.2261 k = 0.2556 0.4426-0.0000 ( 9898 PWs) bands (ev): -10.8550 -10.8550 -10.7542 -10.7542 -9.9578 -9.9578 -9.8429 -9.8429 -9.7762 -9.7762 -9.7540 -9.7540 -3.9266 -3.9266 -3.9092 -3.9092 -1.9048 -1.9048 -1.7360 -1.7360 -1.4265 -1.4265 -1.3419 -1.3419 -0.9327 -0.9327 -0.5045 -0.5045 0.1185 0.1185 0.3938 0.3938 0.4444 0.4444 0.8271 0.8271 0.8951 0.8951 1.0167 1.0167 1.3012 1.3012 1.3703 1.3703 1.9123 1.9123 1.9454 1.9454 4.7319 4.7319 4.7511 4.7511 5.5989 5.5989 5.6713 5.6713 7.2311 7.2311 k = 0.2444 0.4234-0.0000 ( 9898 PWs) bands (ev): -10.8667 -10.8667 -10.7507 -10.7507 -9.9496 -9.9496 -9.8455 -9.8455 -9.7717 -9.7717 -9.7503 -9.7503 -3.9373 -3.9373 -3.9189 -3.9189 -1.9079 -1.9079 -1.7466 -1.7466 -1.4195 -1.4195 -1.3430 -1.3430 -0.9638 -0.9638 -0.4689 -0.4689 0.1411 0.1411 0.4026 0.4026 0.4538 0.4538 0.8385 0.8385 0.9058 0.9058 1.0142 1.0142 1.2982 1.2982 1.3648 1.3648 1.8935 1.8935 1.9253 1.9253 4.7235 4.7235 4.7443 4.7443 5.6316 5.6316 5.7121 5.7121 7.2399 7.2399 k = 0.2333 0.4041-0.0000 ( 9896 PWs) bands (ev): -10.8788 -10.8788 -10.7478 -10.7478 -9.9406 -9.9406 -9.8471 -9.8471 -9.7674 -9.7674 -9.7465 -9.7465 -3.9491 -3.9491 -3.9297 -3.9297 -1.9111 -1.9111 -1.7570 -1.7570 -1.4147 -1.4147 -1.3461 -1.3461 -0.9942 -0.9942 -0.4322 -0.4322 0.1655 0.1655 0.4148 0.4148 0.4675 0.4675 0.8466 0.8466 0.9166 0.9166 1.0163 1.0163 1.2935 1.2935 1.3599 1.3599 1.8727 1.8727 1.9032 1.9032 4.7140 4.7140 4.7362 4.7362 5.6680 5.6680 5.7562 5.7562 7.2516 7.2516 k = 0.2222 0.3849-0.0000 ( 9910 PWs) bands (ev): -10.8912 -10.8912 -10.7456 -10.7456 -9.9308 -9.9308 -9.8477 -9.8477 -9.7631 -9.7631 -9.7429 -9.7429 -3.9617 -3.9617 -3.9416 -3.9416 -1.9143 -1.9143 -1.7672 -1.7672 -1.4124 -1.4124 -1.3515 -1.3515 -1.0238 -1.0238 -0.3945 -0.3945 0.1914 0.1914 0.4308 0.4308 0.4855 0.4855 0.8492 0.8492 0.9285 0.9285 1.0233 1.0233 1.2869 1.2869 1.3564 1.3564 1.8502 1.8502 1.8796 1.8796 4.7034 4.7034 4.7270 4.7270 5.7079 5.7079 5.8032 5.8032 7.2654 7.2654 k = 0.2111 0.3657-0.0000 ( 9902 PWs) bands (ev): -10.9037 -10.9037 -10.7440 -10.7440 -9.9204 -9.9204 -9.8473 -9.8473 -9.7589 -9.7589 -9.7394 -9.7394 -3.9750 -3.9750 -3.9543 -3.9543 -1.9173 -1.9173 -1.7771 -1.7771 -1.4128 -1.4128 -1.3590 -1.3590 -1.0524 -1.0524 -0.3560 -0.3560 0.2187 0.2187 0.4505 0.4505 0.5074 0.5074 0.8459 0.8459 0.9421 0.9421 1.0349 1.0349 1.2783 1.2783 1.3548 1.3548 1.8263 1.8263 1.8551 1.8551 4.6919 4.6919 4.7166 4.7166 5.7508 5.7508 5.8524 5.8524 7.2802 7.2802 k = 0.2000 0.3464-0.0000 ( 9916 PWs) bands (ev): -10.9164 -10.9164 -10.7431 -10.7431 -9.9094 -9.9094 -9.8458 -9.8458 -9.7548 -9.7548 -9.7360 -9.7360 -3.9890 -3.9890 -3.9676 -3.9676 -1.9203 -1.9203 -1.7865 -1.7865 -1.4159 -1.4159 -1.3687 -1.3687 -1.0800 -1.0800 -0.3167 -0.3167 0.2470 0.2470 0.4740 0.4740 0.5325 0.5325 0.8377 0.8377 0.9567 0.9567 1.0497 1.0497 1.2685 1.2685 1.3555 1.3555 1.8010 1.8010 1.8305 1.8305 4.6794 4.6794 4.7053 4.7053 5.7961 5.7961 5.9032 5.9032 7.2948 7.2948 k = 0.1889 0.3272-0.0000 ( 9910 PWs) bands (ev): -10.9290 -10.9290 -10.7427 -10.7427 -9.8980 -9.8980 -9.8433 -9.8433 -9.7510 -9.7510 -9.7328 -9.7328 -4.0034 -4.0034 -3.9815 -3.9815 -1.9232 -1.9232 -1.7954 -1.7954 -1.4214 -1.4214 -1.3803 -1.3803 -1.1065 -1.1065 -0.2768 -0.2768 0.2762 0.2762 0.5007 0.5007 0.5599 0.5599 0.8265 0.8265 0.9713 0.9713 1.0665 1.0665 1.2586 1.2586 1.3582 1.3582 1.7746 1.7746 1.8065 1.8065 4.6659 4.6659 4.6932 4.6932 5.8433 5.8433 5.9546 5.9546 7.3079 7.3079 k = 0.1778 0.3079-0.0000 ( 9898 PWs) bands (ev): -10.9414 -10.9414 -10.7429 -10.7429 -9.8863 -9.8863 -9.8400 -9.8400 -9.7473 -9.7473 -9.7298 -9.7298 -4.0182 -4.0182 -3.9956 -3.9956 -1.9261 -1.9261 -1.8038 -1.8038 -1.4291 -1.4291 -1.3935 -1.3935 -1.1318 -1.1318 -0.2365 -0.2365 0.3057 0.3057 0.5299 0.5299 0.5886 0.5886 0.8137 0.8137 0.9848 0.9848 1.0837 1.0837 1.2505 1.2505 1.3628 1.3628 1.7472 1.7472 1.7842 1.7842 4.6516 4.6516 4.6806 4.6806 5.8918 5.8918 6.0059 6.0059 7.3182 7.3182 k = 0.1667 0.2887-0.0000 ( 9892 PWs) bands (ev): -10.9536 -10.9536 -10.7436 -10.7436 -9.8744 -9.8744 -9.8357 -9.8357 -9.7438 -9.7438 -9.7271 -9.7271 -4.0331 -4.0331 -4.0098 -4.0098 -1.9290 -1.9290 -1.8117 -1.8117 -1.4386 -1.4386 -1.4077 -1.4077 -1.1560 -1.1560 -0.1958 -0.1958 0.3352 0.3352 0.5604 0.5604 0.6176 0.6176 0.8009 0.8009 0.9965 0.9965 1.0994 1.0994 1.2464 1.2464 1.3690 1.3690 1.7194 1.7194 1.7643 1.7643 4.6366 4.6366 4.6676 4.6676 5.9407 5.9407 6.0557 6.0557 7.3241 7.3241 k = 0.1556 0.2694-0.0000 ( 9896 PWs) bands (ev): -10.9654 -10.9654 -10.7448 -10.7448 -9.8625 -9.8625 -9.8307 -9.8307 -9.7405 -9.7405 -9.7247 -9.7247 -4.0480 -4.0480 -4.0240 -4.0240 -1.9319 -1.9319 -1.8190 -1.8190 -1.4493 -1.4493 -1.4227 -1.4227 -1.1789 -1.1789 -0.1551 -0.1551 0.3642 0.3642 0.5898 0.5898 0.6460 0.6460 0.7901 0.7901 1.0057 1.0057 1.1117 1.1117 1.2487 1.2487 1.3760 1.3760 1.6917 1.6917 1.7479 1.7479 4.6210 4.6210 4.6545 4.6545 5.9891 5.9891 6.1028 6.1028 7.3227 7.3227 k = 0.1444 0.2502-0.0000 ( 9880 PWs) bands (ev): -10.9768 -10.9768 -10.7463 -10.7463 -9.8506 -9.8506 -9.8251 -9.8251 -9.7376 -9.7376 -9.7226 -9.7226 -4.0628 -4.0628 -4.0380 -4.0380 -1.9350 -1.9350 -1.8259 -1.8259 -1.4610 -1.4610 -1.4379 -1.4379 -1.2004 -1.2004 -0.1146 -0.1146 0.3921 0.3921 0.6136 0.6136 0.6742 0.6742 0.7842 0.7842 1.0117 1.0117 1.1202 1.1202 1.2581 1.2581 1.3833 1.3833 1.6647 1.6647 1.7360 1.7360 4.6051 4.6051 4.6413 4.6413 6.0357 6.0357 6.1456 6.1456 7.3072 7.3072 k = 0.1333 0.2309-0.0000 ( 9868 PWs) bands (ev): -10.9877 -10.9877 -10.7482 -10.7482 -9.8390 -9.8390 -9.8189 -9.8189 -9.7348 -9.7348 -9.7209 -9.7209 -4.0772 -4.0772 -4.0516 -4.0516 -1.9383 -1.9383 -1.8322 -1.8322 -1.4731 -1.4731 -1.4530 -1.4530 -1.2205 -1.2205 -0.0745 -0.0745 0.4184 0.4184 0.6265 0.6265 0.7036 0.7036 0.7862 0.7862 1.0138 1.0138 1.1267 1.1267 1.2727 1.2727 1.3901 1.3901 1.6395 1.6395 1.7296 1.7296 4.5890 4.5890 4.6283 4.6283 6.0790 6.0790 6.1826 6.1826 7.2767 7.2767 k = 0.1222 0.2117-0.0000 ( 9870 PWs) bands (ev): -10.9980 -10.9980 -10.7502 -10.7502 -9.8276 -9.8276 -9.8123 -9.8123 -9.7325 -9.7325 -9.7195 -9.7195 -4.0912 -4.0912 -4.0646 -4.0646 -1.9419 -1.9419 -1.8381 -1.8381 -1.4852 -1.4852 -1.4674 -1.4674 -1.2391 -1.2391 -0.0352 -0.0352 0.4425 0.4425 0.6267 0.6267 0.7345 0.7345 0.7967 0.7967 1.0121 1.0121 1.1331 1.1331 1.2892 1.2892 1.3955 1.3955 1.6173 1.6173 1.7297 1.7297 4.5730 4.5730 4.6157 4.6157 6.1168 6.1168 6.2126 6.2126 7.2458 7.2458 k = 0.1111 0.1925-0.0000 ( 9860 PWs) bands (ev): -11.0077 -11.0077 -10.7524 -10.7524 -9.8166 -9.8166 -9.8054 -9.8054 -9.7304 -9.7304 -9.7186 -9.7186 -4.1046 -4.1046 -4.0770 -4.0770 -1.9457 -1.9457 -1.8436 -1.8436 -1.4972 -1.4972 -1.4809 -1.4809 -1.2561 -1.2561 0.0032 0.0032 0.4636 0.4636 0.6179 0.6179 0.7652 0.7652 0.8136 0.8136 1.0077 1.0077 1.1399 1.1399 1.3041 1.3041 1.3990 1.3990 1.5998 1.5998 1.7366 1.7366 4.5573 4.5573 4.6036 4.6036 6.1463 6.1463 6.2354 6.2354 7.2234 7.2234 k = 0.1000 0.1732-0.0000 ( 9871 PWs) bands (ev): -11.0166 -11.0166 -10.7546 -10.7546 -9.8061 -9.8061 -9.7983 -9.7983 -9.7287 -9.7287 -9.7181 -9.7181 -4.1172 -4.1172 -4.0886 -4.0886 -1.9498 -1.9498 -1.8486 -1.8486 -1.5086 -1.5086 -1.4931 -1.4931 -1.2714 -1.2714 0.0404 0.0404 0.4806 0.4806 0.6050 0.6050 0.7941 0.7941 0.8343 0.8343 1.0021 1.0021 1.1465 1.1465 1.3146 1.3146 1.3998 1.3998 1.5893 1.5893 1.7499 1.7499 4.5422 4.5422 4.5922 4.5922 6.1636 6.1636 6.2527 6.2527 7.2124 7.2124 k = 0.0889 0.1540-0.0000 ( 9861 PWs) bands (ev): -11.0247 -11.0247 -10.7568 -10.7568 -9.7963 -9.7963 -9.7912 -9.7912 -9.7274 -9.7274 -9.7180 -9.7180 -4.1289 -4.1289 -4.0994 -4.0994 -1.9540 -1.9540 -1.8533 -1.8533 -1.5194 -1.5194 -1.5040 -1.5040 -1.2850 -1.2850 0.0759 0.0759 0.4917 0.4917 0.5922 0.5922 0.8205 0.8205 0.8560 0.8560 0.9973 0.9973 1.1512 1.1512 1.3194 1.3194 1.3973 1.3973 1.5873 1.5873 1.7686 1.7686 4.5280 4.5280 4.5816 4.5816 6.1666 6.1666 6.2664 6.2664 7.2116 7.2116 k = 0.0778 0.1347-0.0000 ( 9869 PWs) bands (ev): -11.0320 -11.0320 -10.7589 -10.7589 -9.7871 -9.7871 -9.7840 -9.7840 -9.7265 -9.7265 -9.7184 -9.7184 -4.1395 -4.1395 -4.1091 -4.1091 -1.9582 -1.9582 -1.8575 -1.8575 -1.5292 -1.5292 -1.5133 -1.5133 -1.2968 -1.2968 0.1097 0.1097 0.4944 0.4944 0.5837 0.5837 0.8451 0.8451 0.8761 0.8761 0.9952 0.9952 1.1530 1.1530 1.3187 1.3187 1.3918 1.3918 1.5937 1.5937 1.7909 1.7909 4.5148 4.5148 4.5719 4.5719 6.1565 6.1565 6.2768 6.2768 7.2142 7.2142 k = 0.0667 0.1155-0.0000 ( 9861 PWs) bands (ev): -11.0383 -11.0383 -10.7609 -10.7609 -9.7788 -9.7788 -9.7768 -9.7768 -9.7260 -9.7260 -9.7192 -9.7192 -4.1490 -4.1490 -4.1177 -4.1177 -1.9624 -1.9624 -1.8614 -1.8614 -1.5380 -1.5380 -1.5212 -1.5212 -1.3070 -1.3070 0.1413 0.1413 0.4879 0.4879 0.5813 0.5813 0.8685 0.8685 0.8924 0.8924 0.9974 0.9974 1.1507 1.1507 1.3132 1.3132 1.3853 1.3853 1.6063 1.6063 1.8150 1.8150 4.5029 4.5029 4.5633 4.5633 6.1374 6.1374 6.2829 6.2829 7.2144 7.2144 k = 0.0556 0.0962-0.0000 ( 9859 PWs) bands (ev): -11.0438 -11.0438 -10.7627 -10.7627 -9.7716 -9.7716 -9.7698 -9.7698 -9.7259 -9.7259 -9.7205 -9.7205 -4.1572 -4.1572 -4.1252 -4.1252 -1.9663 -1.9663 -1.8647 -1.8647 -1.5455 -1.5455 -1.5277 -1.5277 -1.3155 -1.3155 0.1704 0.1704 0.4748 0.4748 0.5833 0.5833 0.8905 0.8905 0.9042 0.9042 1.0043 1.0043 1.1442 1.1442 1.3038 1.3038 1.3798 1.3798 1.6220 1.6220 1.8390 1.8390 4.4925 4.4925 4.5559 4.5559 6.1139 6.1139 6.2846 6.2846 7.2154 7.2154 k = 0.0444 0.0770-0.0000 ( 9859 PWs) bands (ev): -11.0483 -11.0483 -10.7642 -10.7642 -9.7652 -9.7652 -9.7631 -9.7631 -9.7263 -9.7263 -9.7222 -9.7222 -4.1640 -4.1640 -4.1313 -4.1313 -1.9697 -1.9697 -1.8676 -1.8676 -1.5517 -1.5517 -1.5328 -1.5328 -1.3223 -1.3223 0.1968 0.1968 0.4587 0.4587 0.5869 0.5869 0.9057 0.9057 0.9174 0.9174 1.0146 1.0146 1.1339 1.1339 1.2919 1.2919 1.3765 1.3765 1.6380 1.6380 1.8613 1.8613 4.4837 4.4837 4.5497 4.5497 6.0897 6.0897 6.2829 6.2829 7.2191 7.2191 k = 0.0333 0.0577-0.0000 ( 9859 PWs) bands (ev): -11.0519 -11.0519 -10.7654 -10.7654 -9.7597 -9.7597 -9.7573 -9.7573 -9.7270 -9.7270 -9.7241 -9.7241 -4.1694 -4.1694 -4.1362 -4.1362 -1.9726 -1.9726 -1.8699 -1.8699 -1.5566 -1.5566 -1.5366 -1.5366 -1.3276 -1.3276 0.2196 0.2196 0.4425 0.4425 0.5905 0.5905 0.9105 0.9105 0.9370 0.9370 1.0260 1.0260 1.1211 1.1211 1.2795 1.2795 1.3751 1.3751 1.6524 1.6524 1.8802 1.8802 4.4767 4.4767 4.5449 4.5449 6.0679 6.0679 6.2792 6.2792 7.2248 7.2248 k = 0.0222 0.0385-0.0000 ( 9861 PWs) bands (ev): -11.0544 -11.0544 -10.7663 -10.7663 -9.7552 -9.7552 -9.7525 -9.7525 -9.7281 -9.7281 -9.7260 -9.7260 -4.1733 -4.1733 -4.1397 -4.1397 -1.9747 -1.9747 -1.8717 -1.8717 -1.5601 -1.5601 -1.5392 -1.5392 -1.3313 -1.3313 0.2380 0.2380 0.4282 0.4282 0.5932 0.5932 0.9125 0.9125 0.9554 0.9554 1.0360 1.0360 1.1079 1.1079 1.2687 1.2687 1.3747 1.3747 1.6636 1.6636 1.8946 1.8946 4.4716 4.4716 4.5414 4.5414 6.0508 6.0508 6.2752 6.2752 7.2305 7.2305 k = 0.0111 0.0192-0.0000 ( 9855 PWs) bands (ev): -11.0560 -11.0560 -10.7668 -10.7668 -9.7521 -9.7521 -9.7491 -9.7491 -9.7294 -9.7294 -9.7274 -9.7274 -4.1757 -4.1757 -4.1419 -4.1419 -1.9760 -1.9760 -1.8727 -1.8727 -1.5623 -1.5623 -1.5408 -1.5408 -1.3335 -1.3335 0.2503 0.2503 0.4182 0.4182 0.5949 0.5949 0.9133 0.9133 0.9692 0.9692 1.0428 1.0428 1.0971 1.0971 1.2613 1.2613 1.3748 1.3748 1.6708 1.6708 1.9036 1.9036 4.4686 4.4686 4.5393 4.5393 6.0399 6.0399 6.2722 6.2722 7.2339 7.2339 k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -11.0565 -11.0565 -10.7670 -10.7670 -9.7510 -9.7510 -9.7478 -9.7478 -9.7300 -9.7300 -9.7279 -9.7279 -4.1765 -4.1765 -4.1426 -4.1426 -1.9765 -1.9765 -1.8731 -1.8731 -1.5630 -1.5630 -1.5413 -1.5413 -1.3342 -1.3342 0.2547 0.2547 0.4146 0.4146 0.5955 0.5955 0.9136 0.9136 0.9745 0.9745 1.0452 1.0452 1.0928 1.0928 1.2587 1.2587 1.3748 1.3748 1.6732 1.6732 1.9067 1.9067 4.4675 4.4675 4.5386 4.5386 6.0361 6.0361 6.2711 6.2711 7.2344 7.2345 k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -11.0565 -11.0565 -10.7670 -10.7670 -9.7510 -9.7510 -9.7478 -9.7478 -9.7300 -9.7300 -9.7279 -9.7279 -4.1765 -4.1765 -4.1426 -4.1426 -1.9765 -1.9765 -1.8731 -1.8731 -1.5630 -1.5630 -1.5413 -1.5413 -1.3342 -1.3342 0.2547 0.2547 0.4146 0.4146 0.5955 0.5955 0.9136 0.9136 0.9745 0.9745 1.0452 1.0452 1.0928 1.0928 1.2587 1.2587 1.3748 1.3748 1.6732 1.6732 1.9067 1.9067 4.4675 4.4675 4.5386 4.5386 6.0361 6.0361 6.2711 6.2711 7.2344 7.2347 k = 0.0000 0.0000 0.0219 ( 9845 PWs) bands (ev): -11.0561 -11.0561 -10.7674 -10.7674 -9.7510 -9.7510 -9.7478 -9.7478 -9.7301 -9.7301 -9.7279 -9.7279 -4.1765 -4.1765 -4.1427 -4.1427 -1.9766 -1.9766 -1.8735 -1.8735 -1.5618 -1.5618 -1.5415 -1.5415 -1.3338 -1.3338 0.2517 0.2517 0.4152 0.4152 0.5951 0.5951 0.9140 0.9140 0.9748 0.9748 1.0453 1.0453 1.0932 1.0932 1.2596 1.2596 1.3752 1.3752 1.6740 1.6740 1.9069 1.9069 4.4679 4.4679 4.5372 4.5372 6.0379 6.0379 6.2711 6.2711 7.2350 7.2351 k = 0.0000 0.0000 0.0438 ( 9881 PWs) bands (ev): -11.0551 -11.0551 -10.7686 -10.7686 -9.7509 -9.7509 -9.7477 -9.7477 -9.7301 -9.7301 -9.7280 -9.7280 -4.1765 -4.1765 -4.1429 -4.1429 -1.9770 -1.9770 -1.8747 -1.8747 -1.5584 -1.5584 -1.5420 -1.5420 -1.3326 -1.3326 0.2426 0.2426 0.4170 0.4170 0.5939 0.5939 0.9152 0.9152 0.9755 0.9755 1.0454 1.0454 1.0944 1.0944 1.2623 1.2623 1.3762 1.3762 1.6763 1.6763 1.9074 1.9074 4.4689 4.4689 4.5332 4.5332 6.0432 6.0432 6.2710 6.2710 7.2369 7.2371 k = 0.0000 0.0000 0.0657 ( 9881 PWs) bands (ev): -11.0534 -11.0534 -10.7706 -10.7706 -9.7508 -9.7508 -9.7476 -9.7476 -9.7302 -9.7302 -9.7281 -9.7281 -4.1766 -4.1766 -4.1433 -4.1433 -1.9776 -1.9776 -1.8767 -1.8767 -1.5531 -1.5531 -1.5428 -1.5428 -1.3303 -1.3303 0.2278 0.2278 0.4197 0.4197 0.5921 0.5921 0.9171 0.9171 0.9767 0.9767 1.0456 1.0456 1.0961 1.0961 1.2669 1.2669 1.3780 1.3780 1.6801 1.6801 1.9082 1.9082 4.4705 4.4705 4.5269 4.5269 6.0516 6.0516 6.2708 6.2708 7.2401 7.2411 k = 0.0000 0.0000 0.0876 ( 9863 PWs) bands (ev): -11.0510 -11.0510 -10.7733 -10.7733 -9.7506 -9.7506 -9.7474 -9.7474 -9.7304 -9.7304 -9.7282 -9.7282 -4.1767 -4.1767 -4.1438 -4.1438 -1.9784 -1.9784 -1.8794 -1.8794 -1.5461 -1.5461 -1.5439 -1.5439 -1.3265 -1.3265 0.2081 0.2081 0.4229 0.4229 0.5895 0.5895 0.9198 0.9198 0.9784 0.9784 1.0457 1.0457 1.0983 1.0983 1.2733 1.2733 1.3806 1.3806 1.6854 1.6854 1.9093 1.9093 4.4727 4.4727 4.5187 4.5187 6.0627 6.0627 6.2705 6.2705 7.2446 7.2447 k = 0.0000 0.0000 0.1095 ( 9845 PWs) bands (ev): -11.0479 -11.0479 -10.7768 -10.7768 -9.7503 -9.7503 -9.7471 -9.7471 -9.7306 -9.7306 -9.7284 -9.7284 -4.1768 -4.1768 -4.1445 -4.1445 -1.9794 -1.9794 -1.8829 -1.8829 -1.5453 -1.5453 -1.5383 -1.5383 -1.3206 -1.3206 0.1836 0.1836 0.4263 0.4263 0.5863 0.5863 0.9231 0.9231 0.9804 0.9804 1.0456 1.0456 1.1005 1.1005 1.2814 1.2814 1.3841 1.3841 1.6920 1.6920 1.9106 1.9106 4.4754 4.4754 4.5090 4.5090 6.0759 6.0759 6.2702 6.2702 7.2503 7.2508 k = 0.0000 0.0000 0.1314 ( 9845 PWs) bands (ev): -11.0442 -11.0442 -10.7810 -10.7810 -9.7499 -9.7499 -9.7468 -9.7468 -9.7308 -9.7308 -9.7287 -9.7287 -4.1769 -4.1769 -4.1453 -4.1453 -1.9805 -1.9805 -1.8870 -1.8870 -1.5469 -1.5469 -1.5302 -1.5302 -1.3118 -1.3118 0.1550 0.1550 0.4298 0.4298 0.5826 0.5826 0.9270 0.9270 0.9827 0.9827 1.0454 1.0454 1.1024 1.1024 1.2913 1.2913 1.3886 1.3886 1.7001 1.7001 1.9122 1.9122 4.4783 4.4783 4.4984 4.4984 6.0908 6.0908 6.2699 6.2699 7.2573 7.2573 k = 0.0000 0.0000 0.1533 ( 9851 PWs) bands (ev): -11.0399 -11.0399 -10.7859 -10.7859 -9.7496 -9.7496 -9.7464 -9.7464 -9.7311 -9.7311 -9.7289 -9.7289 -4.1770 -4.1770 -4.1463 -4.1463 -1.9817 -1.9817 -1.8917 -1.8917 -1.5486 -1.5486 -1.5227 -1.5227 -1.2994 -1.2994 0.1226 0.1226 0.4333 0.4333 0.5784 0.5784 0.9314 0.9314 0.9852 0.9852 1.0448 1.0448 1.1038 1.1038 1.3026 1.3026 1.3941 1.3941 1.7093 1.7093 1.9138 1.9138 4.4815 4.4815 4.4876 4.4876 6.1066 6.1066 6.2695 6.2695 7.2655 7.2655 k = 0.0000 0.0000 0.1752 ( 9875 PWs) bands (ev): -11.0349 -11.0349 -10.7915 -10.7915 -9.7491 -9.7491 -9.7460 -9.7460 -9.7315 -9.7315 -9.7293 -9.7293 -4.1771 -4.1771 -4.1474 -4.1474 -1.9830 -1.9830 -1.8969 -1.8969 -1.5504 -1.5504 -1.5166 -1.5166 -1.2826 -1.2826 0.0866 0.0866 0.4367 0.4367 0.5737 0.5737 0.9363 0.9363 0.9879 0.9879 1.0441 1.0441 1.1045 1.1045 1.3153 1.3153 1.4006 1.4006 1.7197 1.7197 1.9156 1.9156 4.4770 4.4770 4.4846 4.4846 6.1228 6.1228 6.2692 6.2692 7.2749 7.2750 k = 0.0000 0.0000 0.1971 ( 9851 PWs) bands (ev): -11.0293 -11.0293 -10.7977 -10.7977 -9.7486 -9.7486 -9.7455 -9.7455 -9.7318 -9.7318 -9.7296 -9.7296 -4.1771 -4.1771 -4.1486 -4.1486 -1.9842 -1.9842 -1.9025 -1.9025 -1.5523 -1.5523 -1.5123 -1.5123 -1.2611 -1.2611 0.0472 0.0472 0.4402 0.4402 0.5688 0.5688 0.9415 0.9415 0.9907 0.9907 1.0431 1.0431 1.1042 1.1042 1.3291 1.3291 1.4080 1.4080 1.7310 1.7310 1.9173 1.9173 4.4672 4.4672 4.4876 4.4876 6.1390 6.1390 6.2689 6.2689 7.2856 7.2856 k = 0.0000 0.0000 0.2190 ( 9839 PWs) bands (ev): -11.0231 -11.0231 -10.8045 -10.8045 -9.7481 -9.7481 -9.7450 -9.7450 -9.7322 -9.7322 -9.7300 -9.7300 -4.1770 -4.1770 -4.1499 -4.1499 -1.9854 -1.9854 -1.9084 -1.9084 -1.5541 -1.5541 -1.5100 -1.5100 -1.2345 -1.2345 0.0048 0.0048 0.4436 0.4436 0.5636 0.5636 0.9470 0.9470 0.9934 0.9934 1.0419 1.0419 1.1029 1.1029 1.3437 1.3437 1.4162 1.4162 1.7432 1.7432 1.9189 1.9189 4.4584 4.4584 4.4903 4.4903 6.1548 6.1548 6.2686 6.2686 7.2974 7.2974 k = 0.0000 0.0000 0.2409 ( 9887 PWs) bands (ev): -11.0165 -11.0165 -10.8120 -10.8120 -9.7475 -9.7475 -9.7445 -9.7445 -9.7327 -9.7327 -9.7304 -9.7304 -4.1769 -4.1769 -4.1513 -4.1513 -1.9865 -1.9865 -1.9146 -1.9146 -1.5558 -1.5558 -1.5096 -1.5096 -1.2032 -1.2032 -0.0404 -0.0404 0.4470 0.4470 0.5581 0.5581 0.9527 0.9527 0.9960 0.9960 1.0407 1.0407 1.1005 1.1005 1.3588 1.3588 1.4249 1.4249 1.7560 1.7560 1.9202 1.9202 4.4511 4.4511 4.4925 4.4925 6.1698 6.1698 6.2684 6.2684 7.3102 7.3103 k = 0.0000 0.0000 0.2628 ( 9881 PWs) bands (ev): -11.0092 -11.0092 -10.8199 -10.8199 -9.7469 -9.7469 -9.7439 -9.7439 -9.7332 -9.7332 -9.7309 -9.7309 -4.1767 -4.1767 -4.1527 -4.1527 -1.9873 -1.9873 -1.9210 -1.9210 -1.5572 -1.5572 -1.5108 -1.5108 -1.1673 -1.1673 -0.0882 -0.0882 0.4505 0.4505 0.5525 0.5525 0.9583 0.9583 0.9985 0.9985 1.0395 1.0395 1.0973 1.0973 1.3742 1.3742 1.4340 1.4340 1.7693 1.7693 1.9212 1.9212 4.4453 4.4453 4.4941 4.4941 6.1838 6.1838 6.2683 6.2683 7.3241 7.3248 k = 0.0000 0.0000 0.2847 ( 9899 PWs) bands (ev): -11.0015 -11.0015 -10.8283 -10.8283 -9.7463 -9.7463 -9.7433 -9.7433 -9.7337 -9.7337 -9.7314 -9.7314 -4.1764 -4.1764 -4.1543 -4.1543 -1.9880 -1.9880 -1.9274 -1.9274 -1.5585 -1.5585 -1.5133 -1.5133 -1.1275 -1.1275 -0.1384 -0.1384 0.4541 0.4541 0.5467 0.5467 0.9640 0.9640 1.0007 1.0007 1.0385 1.0385 1.0933 1.0933 1.3895 1.3895 1.4430 1.4430 1.7829 1.7829 1.9218 1.9218 4.4412 4.4412 4.4950 4.4950 6.1967 6.1967 6.2681 6.2681 7.3388 7.3389 k = 0.0000 0.0000 0.3066 ( 9899 PWs) bands (ev): -10.9934 -10.9934 -10.8371 -10.8371 -9.7456 -9.7456 -9.7427 -9.7427 -9.7342 -9.7342 -9.7319 -9.7319 -4.1760 -4.1760 -4.1558 -4.1558 -1.9883 -1.9883 -1.9338 -1.9338 -1.5594 -1.5594 -1.5168 -1.5168 -1.0841 -1.0841 -0.1907 -0.1907 0.4578 0.4578 0.5408 0.5408 0.9695 0.9695 1.0026 1.0026 1.0377 1.0377 1.0887 1.0887 1.4045 1.4045 1.4518 1.4518 1.7967 1.7967 1.9218 1.9218 4.4388 4.4388 4.4950 4.4950 6.2084 6.2084 6.2680 6.2680 7.3543 7.3543 k = 0.0000 0.0000 0.3285 ( 9880 PWs) bands (ev): -10.9848 -10.9848 -10.8463 -10.8463 -9.7449 -9.7449 -9.7420 -9.7420 -9.7348 -9.7348 -9.7325 -9.7325 -4.1754 -4.1754 -4.1575 -4.1575 -1.9883 -1.9883 -1.9400 -1.9400 -1.5600 -1.5600 -1.5209 -1.5209 -1.0375 -1.0375 -0.2448 -0.2448 0.4617 0.4617 0.5349 0.5349 0.9749 0.9749 1.0041 1.0041 1.0373 1.0373 1.0836 1.0836 1.4187 1.4187 1.4600 1.4600 1.8104 1.8104 1.9212 1.9212 4.4382 4.4382 4.4941 4.4941 6.2189 6.2189 6.2679 6.2679 7.3704 7.3704 k = 0.0000 0.0000 0.3504 ( 9910 PWs) bands (ev): -10.9759 -10.9759 -10.8558 -10.8558 -9.7442 -9.7442 -9.7413 -9.7413 -9.7355 -9.7355 -9.7331 -9.7331 -4.1748 -4.1748 -4.1591 -4.1591 -1.9879 -1.9879 -1.9461 -1.9461 -1.5601 -1.5601 -1.5253 -1.5253 -0.9881 -0.9881 -0.3006 -0.3006 0.4658 0.4658 0.5289 0.5289 0.9800 0.9800 1.0052 1.0052 1.0373 1.0373 1.0782 1.0782 1.4320 1.4320 1.4673 1.4673 1.8238 1.8238 1.9197 1.9197 4.4390 4.4390 4.4923 4.4923 6.2281 6.2281 6.2676 6.2676 7.3867 7.3867 k = 0.0000 0.0000 0.3723 ( 9928 PWs) bands (ev): -10.9666 -10.9666 -10.8656 -10.8656 -9.7435 -9.7435 -9.7407 -9.7407 -9.7361 -9.7361 -9.7337 -9.7337 -4.1740 -4.1740 -4.1607 -4.1607 -1.9870 -1.9870 -1.9520 -1.9520 -1.5598 -1.5598 -1.5299 -1.5299 -0.9363 -0.9363 -0.3576 -0.3576 0.4700 0.4700 0.5230 0.5230 0.9847 0.9847 1.0059 1.0059 1.0378 1.0378 1.0728 1.0728 1.4442 1.4442 1.4735 1.4735 1.8368 1.8368 1.9174 1.9174 4.4413 4.4413 4.4896 4.4896 6.2361 6.2361 6.2673 6.2673 7.4031 7.4032 k = 0.0000 0.0000 0.3942 ( 9952 PWs) bands (ev): -10.9570 -10.9570 -10.8756 -10.8756 -9.7427 -9.7427 -9.7399 -9.7399 -9.7368 -9.7368 -9.7343 -9.7343 -4.1731 -4.1731 -4.1624 -4.1624 -1.9857 -1.9857 -1.9575 -1.9575 -1.5589 -1.5589 -1.5345 -1.5345 -0.8824 -0.8824 -0.4158 -0.4158 0.4745 0.4745 0.5171 0.5171 0.9890 0.9890 1.0061 1.0061 1.0388 1.0388 1.0674 1.0674 1.4550 1.4550 1.4784 1.4784 1.8492 1.8492 1.9141 1.9141 4.4447 4.4447 4.4860 4.4860 6.2430 6.2430 6.2667 6.2667 7.4193 7.4193 k = 0.0000 0.0000 0.4161 ( 9946 PWs) bands (ev): -10.9472 -10.9472 -10.8857 -10.8857 -9.7420 -9.7420 -9.7392 -9.7392 -9.7375 -9.7375 -9.7350 -9.7350 -4.1721 -4.1721 -4.1640 -4.1640 -1.9840 -1.9840 -1.9627 -1.9627 -1.5576 -1.5576 -1.5390 -1.5390 -0.8268 -0.8268 -0.4746 -0.4746 0.4792 0.4792 0.5112 0.5112 0.9930 0.9930 1.0058 1.0058 1.0404 1.0404 1.0622 1.0622 1.4642 1.4642 1.4817 1.4817 1.8608 1.8608 1.9098 1.9098 4.4491 4.4491 4.4817 4.4817 6.2487 6.2487 6.2658 6.2658 7.4350 7.4350 k = 0.0000 0.0000 0.4380 ( 9934 PWs) bands (ev): -10.9371 -10.9371 -10.8960 -10.8960 -9.7412 -9.7412 -9.7385 -9.7385 -9.7382 -9.7382 -9.7357 -9.7357 -4.1710 -4.1710 -4.1655 -4.1655 -1.9817 -1.9817 -1.9674 -1.9674 -1.5557 -1.5557 -1.5432 -1.5432 -0.7698 -0.7698 -0.5340 -0.5340 0.4841 0.4841 0.5055 0.5055 0.9964 0.9964 1.0050 1.0050 1.0426 1.0426 1.0573 1.0573 1.4717 1.4717 1.4834 1.4834 1.8716 1.8716 1.9044 1.9044 4.4543 4.4543 4.4767 4.4767 6.2535 6.2535 6.2646 6.2646 7.4498 7.4498 k = 0.0000 0.0000 0.4599 ( 9922 PWs) bands (ev): -10.9269 -10.9269 -10.9063 -10.9063 -9.7404 -9.7404 -9.7389 -9.7389 -9.7378 -9.7378 -9.7364 -9.7364 -4.1697 -4.1697 -4.1670 -4.1670 -1.9789 -1.9789 -1.9717 -1.9717 -1.5533 -1.5533 -1.5470 -1.5470 -0.7117 -0.7117 -0.5934 -0.5934 0.4892 0.4892 0.4999 0.4999 0.9993 0.9993 1.0037 1.0037 1.0455 1.0455 1.0529 1.0529 1.4774 1.4774 1.4833 1.4833 1.8814 1.8814 1.8978 1.8978 4.4598 4.4598 4.4713 4.4713 6.2574 6.2574 6.2628 6.2628 7.4633 7.4634 k = 0.0000 0.0000 0.4818 ( 9916 PWs) bands (ev): -10.9167 -10.9167 -10.9167 -10.9167 -9.7397 -9.7397 -9.7397 -9.7397 -9.7371 -9.7371 -9.7371 -9.7371 -4.1684 -4.1684 -4.1684 -4.1684 -1.9756 -1.9756 -1.9756 -1.9756 -1.5504 -1.5504 -1.5504 -1.5504 -0.6528 -0.6528 -0.6528 -0.6528 0.4944 0.4944 0.4944 0.4944 1.0018 1.0018 1.0018 1.0018 1.0489 1.0489 1.0489 1.0489 1.4813 1.4813 1.4813 1.4813 1.8902 1.8902 1.8902 1.8902 4.4656 4.4656 4.4656 4.4656 6.2604 6.2604 6.2604 6.2604 7.4755 7.4755 k = 0.0000 0.0000 0.4818 ( 9916 PWs) bands (ev): -10.9167 -10.9167 -10.9167 -10.9167 -9.7397 -9.7397 -9.7397 -9.7397 -9.7371 -9.7371 -9.7371 -9.7371 -4.1684 -4.1684 -4.1684 -4.1684 -1.9756 -1.9756 -1.9756 -1.9756 -1.5504 -1.5504 -1.5504 -1.5504 -0.6528 -0.6528 -0.6528 -0.6528 0.4944 0.4944 0.4944 0.4944 1.0018 1.0018 1.0018 1.0018 1.0489 1.0489 1.0489 1.0489 1.4813 1.4813 1.4813 1.4813 1.8902 1.8902 1.8902 1.8902 4.4656 4.4656 4.4656 4.4656 6.2604 6.2604 6.2604 6.2604 7.4755 7.4755 k = 0.0192 0.0111 0.4818 ( 9926 PWs) bands (ev): -10.9163 -10.9163 -10.9163 -10.9163 -9.7400 -9.7400 -9.7400 -9.7400 -9.7374 -9.7374 -9.7374 -9.7374 -4.1677 -4.1677 -4.1677 -4.1677 -1.9751 -1.9751 -1.9750 -1.9750 -1.5499 -1.5499 -1.5499 -1.5499 -0.6524 -0.6524 -0.6524 -0.6524 0.4949 0.4949 0.4949 0.4949 0.9986 0.9986 0.9988 0.9988 1.0501 1.0501 1.0503 1.0503 1.4805 1.4805 1.4806 1.4806 1.8880 1.8880 1.8880 1.8880 4.4663 4.4663 4.4663 4.4663 6.2618 6.2618 6.2619 6.2619 7.4749 7.4751 k = 0.0385 0.0222 0.4818 ( 9940 PWs) bands (ev): -10.9152 -10.9152 -10.9152 -10.9152 -9.7412 -9.7412 -9.7412 -9.7412 -9.7382 -9.7382 -9.7382 -9.7382 -4.1654 -4.1654 -4.1654 -4.1654 -1.9736 -1.9736 -1.9735 -1.9735 -1.5486 -1.5486 -1.5485 -1.5485 -0.6514 -0.6514 -0.6514 -0.6514 0.4963 0.4963 0.4965 0.4965 0.9898 0.9898 0.9912 0.9912 1.0527 1.0527 1.0540 1.0540 1.4782 1.4782 1.4785 1.4785 1.8814 1.8814 1.8818 1.8818 4.4685 4.4685 4.4685 4.4685 6.2655 6.2655 6.2660 6.2660 7.4702 7.4702 k = 0.0577 0.0333 0.4818 ( 9932 PWs) bands (ev): -10.9133 -10.9133 -10.9133 -10.9133 -9.7434 -9.7434 -9.7434 -9.7434 -9.7394 -9.7394 -9.7393 -9.7393 -4.1617 -4.1617 -4.1617 -4.1617 -1.9712 -1.9712 -1.9710 -1.9710 -1.5464 -1.5464 -1.5461 -1.5461 -0.6498 -0.6498 -0.6498 -0.6498 0.4985 0.4985 0.4989 0.4989 0.9765 0.9765 0.9805 0.9805 1.0551 1.0551 1.0587 1.0587 1.4743 1.4743 1.4752 1.4752 1.8708 1.8708 1.8719 1.8719 4.4722 4.4722 4.4722 4.4722 6.2708 6.2708 6.2723 6.2723 7.4638 7.4639 k = 0.0769 0.0444 0.4818 ( 9916 PWs) bands (ev): -10.9107 -10.9107 -10.9107 -10.9107 -9.7468 -9.7468 -9.7467 -9.7467 -9.7406 -9.7406 -9.7406 -9.7406 -4.1566 -4.1566 -4.1566 -4.1566 -1.9681 -1.9681 -1.9675 -1.9675 -1.5431 -1.5431 -1.5425 -1.5425 -0.6476 -0.6476 -0.6475 -0.6475 0.5009 0.5009 0.5019 0.5019 0.9597 0.9597 0.9676 0.9676 1.0568 1.0568 1.0637 1.0637 1.4686 1.4686 1.4706 1.4706 1.8564 1.8564 1.8592 1.8592 4.4772 4.4772 4.4772 4.4772 6.2765 6.2765 6.2798 6.2798 7.4565 7.4565 k = 0.0962 0.0555 0.4818 ( 9900 PWs) bands (ev): -10.9075 -10.9075 -10.9075 -10.9075 -9.7511 -9.7511 -9.7510 -9.7510 -9.7421 -9.7421 -9.7420 -9.7420 -4.1502 -4.1502 -4.1501 -4.1501 -1.9644 -1.9644 -1.9632 -1.9632 -1.5389 -1.5389 -1.5376 -1.5376 -0.6448 -0.6448 -0.6448 -0.6448 0.5033 0.5033 0.5052 0.5052 0.9399 0.9399 0.9531 0.9531 1.0573 1.0573 1.0686 1.0686 1.4609 1.4609 1.4651 1.4651 1.8391 1.8391 1.8445 1.8445 4.4835 4.4835 4.4836 4.4836 6.2811 6.2811 6.2874 6.2874 7.4489 7.4489 k = 0.1154 0.0666 0.4818 ( 9900 PWs) bands (ev): -10.9035 -10.9035 -10.9035 -10.9035 -9.7564 -9.7564 -9.7563 -9.7563 -9.7438 -9.7438 -9.7437 -9.7437 -4.1424 -4.1424 -4.1423 -4.1423 -1.9603 -1.9603 -1.9582 -1.9582 -1.5334 -1.5334 -1.5313 -1.5313 -0.6418 -0.6418 -0.6417 -0.6417 0.5051 0.5051 0.5085 0.5085 0.9177 0.9177 0.9374 0.9374 1.0567 1.0567 1.0735 1.0735 1.4512 1.4512 1.4585 1.4585 1.8197 1.8197 1.8287 1.8287 4.4910 4.4910 4.4912 4.4912 6.2834 6.2834 6.2936 6.2936 7.4413 7.4413 k = 0.1346 0.0777 0.4818 ( 9894 PWs) bands (ev): -10.8990 -10.8990 -10.8990 -10.8990 -9.7625 -9.7625 -9.7624 -9.7624 -9.7458 -9.7458 -9.7456 -9.7456 -4.1334 -4.1334 -4.1332 -4.1332 -1.9558 -1.9558 -1.9526 -1.9526 -1.5268 -1.5268 -1.5235 -1.5235 -0.6384 -0.6384 -0.6383 -0.6383 0.5057 0.5057 0.5111 0.5111 0.8932 0.8932 0.9207 0.9207 1.0550 1.0550 1.0783 1.0783 1.4394 1.4394 1.4511 1.4511 1.7992 1.7992 1.8129 1.8129 4.4997 4.4997 4.5000 4.5000 6.2821 6.2821 6.2972 6.2972 7.4336 7.4336 k = 0.1538 0.0888 0.4818 ( 9890 PWs) bands (ev): -10.8939 -10.8939 -10.8939 -10.8939 -9.7694 -9.7694 -9.7692 -9.7692 -9.7479 -9.7479 -9.7477 -9.7477 -4.1233 -4.1233 -4.1231 -4.1231 -1.9512 -1.9512 -1.9466 -1.9466 -1.5188 -1.5188 -1.5143 -1.5143 -0.6349 -0.6349 -0.6347 -0.6347 0.5046 0.5046 0.5127 0.5127 0.8669 0.8669 0.9033 0.9033 1.0524 1.0524 1.0831 1.0831 1.4252 1.4252 1.4428 1.4428 1.7786 1.7786 1.7982 1.7982 4.5093 4.5093 4.5097 4.5097 6.2764 6.2764 6.2971 6.2971 7.4255 7.4255 k = 0.1731 0.0999 0.4818 ( 9888 PWs) bands (ev): -10.8882 -10.8882 -10.8882 -10.8882 -9.7770 -9.7770 -9.7768 -9.7768 -9.7502 -9.7501 -9.7500 -9.7500 -4.1123 -4.1123 -4.1119 -4.1119 -1.9465 -1.9465 -1.9404 -1.9404 -1.5096 -1.5096 -1.5035 -1.5035 -0.6313 -0.6313 -0.6310 -0.6310 0.5014 0.5014 0.5127 0.5127 0.8394 0.8394 0.8853 0.8853 1.0490 1.0490 1.0880 1.0880 1.4088 1.4088 1.4338 1.4338 1.7591 1.7591 1.7855 1.7855 4.5198 4.5198 4.5203 4.5203 6.2660 6.2660 6.2926 6.2926 7.4168 7.4168 k = 0.1923 0.1110 0.4818 ( 9898 PWs) bands (ev): -10.8821 -10.8821 -10.8821 -10.8821 -9.7851 -9.7851 -9.7849 -9.7849 -9.7526 -9.7526 -9.7524 -9.7524 -4.1004 -4.1004 -4.0999 -4.0999 -1.9417 -1.9417 -1.9339 -1.9339 -1.4991 -1.4991 -1.4914 -1.4914 -0.6279 -0.6279 -0.6275 -0.6275 0.4956 0.4956 0.5107 0.5107 0.8112 0.8112 0.8669 0.8669 1.0447 1.0447 1.0929 1.0929 1.3904 1.3904 1.4240 1.4240 1.7418 1.7418 1.7753 1.7753 4.5309 4.5309 4.5315 4.5315 6.2508 6.2508 6.2834 6.2834 7.4071 7.4071 k = 0.2115 0.1221 0.4818 ( 9906 PWs) bands (ev): -10.8757 -10.8757 -10.8757 -10.8757 -9.7938 -9.7938 -9.7936 -9.7936 -9.7551 -9.7551 -9.7549 -9.7549 -4.0877 -4.0877 -4.0871 -4.0871 -1.9368 -1.9368 -1.9273 -1.9273 -1.4876 -1.4876 -1.4781 -1.4781 -0.6246 -0.6246 -0.6241 -0.6241 0.4872 0.4872 0.5062 0.5062 0.7831 0.7831 0.8481 0.8481 1.0397 1.0397 1.0974 1.0974 1.3704 1.3704 1.4135 1.4135 1.7278 1.7278 1.7683 1.7683 4.5426 4.5426 4.5433 4.5433 6.2315 6.2315 6.2696 6.2696 7.3962 7.3962 k = 0.2308 0.1332 0.4818 ( 9886 PWs) bands (ev): -10.8689 -10.8689 -10.8689 -10.8689 -9.8028 -9.8028 -9.8026 -9.8026 -9.7576 -9.7576 -9.7574 -9.7574 -4.0746 -4.0746 -4.0739 -4.0739 -1.9319 -1.9319 -1.9206 -1.9206 -1.4751 -1.4751 -1.4639 -1.4639 -0.6217 -0.6217 -0.6209 -0.6209 0.4763 0.4763 0.4990 0.4990 0.7556 0.7556 0.8291 0.8291 1.0337 1.0337 1.1014 1.1014 1.3493 1.3493 1.4024 1.4024 1.7178 1.7178 1.7646 1.7646 4.5545 4.5545 4.5554 4.5554 6.2086 6.2086 6.2518 6.2518 7.3839 7.3839 k = 0.2500 0.1443 0.4818 ( 9880 PWs) bands (ev): -10.8619 -10.8619 -10.8619 -10.8619 -9.8121 -9.8121 -9.8119 -9.8119 -9.7602 -9.7602 -9.7600 -9.7600 -4.0610 -4.0610 -4.0602 -4.0602 -1.9268 -1.9268 -1.9139 -1.9139 -1.4620 -1.4620 -1.4492 -1.4492 -0.6190 -0.6190 -0.6181 -0.6181 0.4633 0.4633 0.4891 0.4891 0.7295 0.7295 0.8099 0.8099 1.0267 1.0267 1.1039 1.1039 1.3283 1.3283 1.3908 1.3908 1.7122 1.7122 1.7643 1.7643 4.5666 4.5666 4.5677 4.5677 6.1830 6.1830 6.2304 6.2304 7.3703 7.3703 k = 0.2692 0.1554 0.4818 ( 9876 PWs) bands (ev): -10.8548 -10.8548 -10.8548 -10.8548 -9.8215 -9.8215 -9.8213 -9.8213 -9.7628 -9.7628 -9.7626 -9.7626 -4.0473 -4.0473 -4.0464 -4.0464 -1.9215 -1.9215 -1.9071 -1.9071 -1.4487 -1.4487 -1.4344 -1.4344 -0.6168 -0.6168 -0.6156 -0.6156 0.4486 0.4486 0.4766 0.4766 0.7054 0.7054 0.7906 0.7906 1.0186 1.0186 1.1043 1.1043 1.3083 1.3083 1.3790 1.3790 1.7114 1.7114 1.7670 1.7670 4.5787 4.5787 4.5799 4.5799 6.1557 6.1557 6.2063 6.2063 7.3553 7.3553 k = 0.2885 0.1665 0.4818 ( 9888 PWs) bands (ev): -10.8476 -10.8476 -10.8476 -10.8476 -9.8309 -9.8309 -9.8308 -9.8308 -9.7654 -9.7654 -9.7652 -9.7652 -4.0337 -4.0337 -4.0326 -4.0326 -1.9160 -1.9160 -1.9003 -1.9003 -1.4353 -1.4353 -1.4199 -1.4199 -0.6149 -0.6149 -0.6135 -0.6135 0.4328 0.4328 0.4620 0.4620 0.6835 0.6835 0.7712 0.7712 1.0094 1.0094 1.1015 1.1015 1.2907 1.2907 1.3673 1.3673 1.7151 1.7151 1.7725 1.7725 4.5905 4.5905 4.5919 4.5919 6.1276 6.1276 6.1801 6.1801 7.3392 7.3392 k = 0.3077 0.1776 0.4818 ( 9892 PWs) bands (ev): -10.8406 -10.8406 -10.8406 -10.8406 -9.8402 -9.8402 -9.8400 -9.8400 -9.7678 -9.7678 -9.7676 -9.7676 -4.0202 -4.0202 -4.0191 -4.0191 -1.9101 -1.9101 -1.8935 -1.8935 -1.4225 -1.4225 -1.4062 -1.4062 -0.6132 -0.6132 -0.6116 -0.6116 0.4166 0.4166 0.4458 0.4458 0.6642 0.6642 0.7519 0.7519 0.9991 0.9991 1.0947 1.0947 1.2767 1.2767 1.3559 1.3559 1.7228 1.7228 1.7803 1.7803 4.6019 4.6019 4.6034 4.6034 6.0994 6.0994 6.1527 6.1527 7.3222 7.3222 k = 0.3269 0.1887 0.4818 ( 9888 PWs) bands (ev): -10.8337 -10.8337 -10.8337 -10.8337 -9.8492 -9.8492 -9.8490 -9.8490 -9.7701 -9.7701 -9.7700 -9.7700 -4.0072 -4.0072 -4.0061 -4.0061 -1.9039 -1.9039 -1.8868 -1.8868 -1.4104 -1.4104 -1.3937 -1.3937 -0.6118 -0.6118 -0.6100 -0.6100 0.4006 0.4006 0.4289 0.4289 0.6474 0.6474 0.7329 0.7329 0.9882 0.9882 1.0836 1.0836 1.2667 1.2667 1.3450 1.3450 1.7339 1.7339 1.7897 1.7897 4.6127 4.6127 4.6143 4.6143 6.0720 6.0720 6.1248 6.1248 7.3047 7.3047 k = 0.3462 0.1999 0.4818 ( 9890 PWs) bands (ev): -10.8271 -10.8271 -10.8271 -10.8271 -9.8578 -9.8578 -9.8576 -9.8576 -9.7723 -9.7723 -9.7722 -9.7722 -3.9949 -3.9949 -3.9937 -3.9937 -1.8973 -1.8973 -1.8802 -1.8802 -1.3994 -1.3994 -1.3826 -1.3826 -0.6105 -0.6105 -0.6085 -0.6085 0.3854 0.3854 0.4118 0.4118 0.6331 0.6331 0.7143 0.7143 0.9770 0.9770 1.0687 1.0687 1.2607 1.2607 1.3347 1.3347 1.7475 1.7475 1.8003 1.8003 4.6228 4.6228 4.6244 4.6244 6.0461 6.0461 6.0971 6.0971 7.2871 7.2871 k = 0.3654 0.2110 0.4818 ( 9900 PWs) bands (ev): -10.8210 -10.8210 -10.8210 -10.8210 -9.8657 -9.8657 -9.8656 -9.8656 -9.7743 -9.7743 -9.7742 -9.7742 -3.9834 -3.9834 -3.9822 -3.9822 -1.8905 -1.8905 -1.8738 -1.8738 -1.3898 -1.3898 -1.3734 -1.3734 -0.6092 -0.6092 -0.6071 -0.6071 0.3714 0.3714 0.3954 0.3954 0.6214 0.6214 0.6964 0.6964 0.9661 0.9661 1.0511 1.0511 1.2580 1.2580 1.3252 1.3252 1.7628 1.7628 1.8113 1.8113 4.6320 4.6320 4.6336 4.6336 6.0222 6.0222 6.0702 6.0702 7.2699 7.2699 k = 0.3846 0.2221 0.4818 ( 9894 PWs) bands (ev): -10.8154 -10.8154 -10.8154 -10.8154 -9.8730 -9.8730 -9.8729 -9.8729 -9.7761 -9.7761 -9.7760 -9.7760 -3.9729 -3.9729 -3.9719 -3.9719 -1.8837 -1.8837 -1.8679 -1.8679 -1.3816 -1.3816 -1.3662 -1.3662 -0.6078 -0.6078 -0.6057 -0.6057 0.3590 0.3590 0.3801 0.3801 0.6121 0.6121 0.6794 0.6794 0.9561 0.9561 1.0322 1.0322 1.2577 1.2577 1.3164 1.3164 1.7787 1.7787 1.8219 1.8219 4.6403 4.6403 4.6418 4.6418 6.0011 6.0011 6.0448 6.0448 7.2526 7.2526 k = 0.4038 0.2332 0.4818 ( 9890 PWs) bands (ev): -10.8104 -10.8104 -10.8104 -10.8104 -9.8794 -9.8794 -9.8793 -9.8793 -9.7776 -9.7776 -9.7775 -9.7775 -3.9637 -3.9637 -3.9628 -3.9628 -1.8769 -1.8769 -1.8626 -1.8626 -1.3747 -1.3747 -1.3608 -1.3608 -0.6064 -0.6064 -0.6044 -0.6044 0.3484 0.3484 0.3664 0.3664 0.6052 0.6052 0.6636 0.6636 0.9476 0.9476 1.0131 1.0131 1.2589 1.2589 1.3083 1.3083 1.7945 1.7945 1.8317 1.8317 4.6474 4.6474 4.6488 4.6488 5.9831 5.9831 6.0214 6.0214 7.2366 7.2366 k = 0.4231 0.2443 0.4818 ( 9896 PWs) bands (ev): -10.8062 -10.8062 -10.8062 -10.8062 -9.8848 -9.8848 -9.8847 -9.8847 -9.7789 -9.7789 -9.7789 -9.7789 -3.9559 -3.9559 -3.9551 -3.9551 -1.8705 -1.8705 -1.8582 -1.8582 -1.3693 -1.3693 -1.3574 -1.3574 -0.6049 -0.6049 -0.6031 -0.6031 0.3399 0.3399 0.3544 0.3544 0.6009 0.6009 0.6491 0.6491 0.9411 0.9411 0.9949 0.9949 1.2613 1.2613 1.3008 1.3008 1.8094 1.8094 1.8398 1.8398 4.6534 4.6534 4.6546 4.6546 5.9687 5.9687 6.0006 6.0006 7.2230 7.2230 k = 0.4423 0.2554 0.4818 ( 9904 PWs) bands (ev): -10.8028 -10.8028 -10.8028 -10.8028 -9.8891 -9.8891 -9.8891 -9.8891 -9.7800 -9.7800 -9.7799 -9.7799 -3.9497 -3.9497 -3.9490 -3.9490 -1.8646 -1.8646 -1.8550 -1.8550 -1.3649 -1.3649 -1.3555 -1.3555 -0.6035 -0.6035 -0.6020 -0.6020 0.3335 0.3335 0.3446 0.3446 0.5991 0.5991 0.6361 0.6361 0.9372 0.9372 0.9783 0.9783 1.2644 1.2644 1.2941 1.2941 1.8226 1.8226 1.8459 1.8459 4.6581 4.6581 4.6591 4.6591 5.9582 5.9582 5.9828 5.9828 7.2123 7.2123 k = 0.4615 0.2665 0.4818 ( 9908 PWs) bands (ev): -10.8003 -10.8003 -10.8003 -10.8003 -9.8923 -9.8923 -9.8923 -9.8923 -9.7807 -9.7807 -9.7807 -9.7807 -3.9451 -3.9451 -3.9446 -3.9446 -1.8597 -1.8597 -1.8530 -1.8530 -1.3615 -1.3615 -1.3550 -1.3550 -0.6022 -0.6022 -0.6012 -0.6012 0.3295 0.3295 0.3369 0.3369 0.5997 0.5997 0.6248 0.6248 0.9362 0.9362 0.9640 0.9640 1.2681 1.2681 1.2879 1.2879 1.8337 1.8337 1.8493 1.8493 4.6616 4.6616 4.6623 4.6623 5.9517 5.9517 5.9686 5.9686 7.2046 7.2046 k = 0.4808 0.2776 0.4818 ( 9904 PWs) bands (ev): -10.7988 -10.7988 -10.7988 -10.7988 -9.8942 -9.8942 -9.8942 -9.8942 -9.7811 -9.7811 -9.7811 -9.7811 -3.9422 -3.9422 -3.9420 -3.9420 -1.8559 -1.8559 -1.8525 -1.8525 -1.3588 -1.3588 -1.3555 -1.3555 -0.6013 -0.6013 -0.6007 -0.6007 0.3277 0.3277 0.3315 0.3315 0.6027 0.6027 0.6154 0.6154 0.9383 0.9383 0.9523 0.9523 1.2724 1.2724 1.2822 1.2822 1.8421 1.8421 1.8500 1.8500 4.6637 4.6637 4.6641 4.6641 5.9496 5.9496 5.9581 5.9581 7.2002 7.2002 k = 0.5000 0.2887 0.4818 ( 9908 PWs) bands (ev): -10.7983 -10.7983 -10.7983 -10.7983 -9.8949 -9.8949 -9.8949 -9.8949 -9.7813 -9.7813 -9.7813 -9.7813 -3.9412 -3.9412 -3.9412 -3.9412 -1.8534 -1.8534 -1.8534 -1.8534 -1.3568 -1.3568 -1.3568 -1.3568 -0.6008 -0.6008 -0.6008 -0.6008 0.3284 0.3284 0.3284 0.3284 0.6079 0.6079 0.6079 0.6079 0.9437 0.9437 0.9437 0.9437 1.2770 1.2770 1.2770 1.2770 1.8475 1.8475 1.8475 1.8475 4.6646 4.6646 4.6646 4.6646 5.9518 5.9518 5.9518 5.9518 7.1991 7.1991 k = 0.5000 0.2887 0.4818 ( 9908 PWs) bands (ev): -10.7983 -10.7983 -10.7983 -10.7983 -9.8949 -9.8949 -9.8949 -9.8949 -9.7813 -9.7813 -9.7813 -9.7813 -3.9412 -3.9412 -3.9412 -3.9412 -1.8534 -1.8534 -1.8534 -1.8534 -1.3568 -1.3568 -1.3568 -1.3568 -0.6008 -0.6008 -0.6008 -0.6008 0.3284 0.3284 0.3284 0.3284 0.6079 0.6079 0.6079 0.6079 0.9437 0.9437 0.9437 0.9437 1.2770 1.2770 1.2770 1.2770 1.8475 1.8475 1.8475 1.8475 4.6646 4.6646 4.6646 4.6646 5.9518 5.9518 5.9518 5.9518 7.1991 7.1991 k = 0.4889 0.3079 0.4818 ( 9908 PWs) bands (ev): -10.7982 -10.7982 -10.7982 -10.7982 -9.8948 -9.8948 -9.8947 -9.8947 -9.7818 -9.7818 -9.7816 -9.7816 -3.9411 -3.9411 -3.9402 -3.9402 -1.8572 -1.8572 -1.8493 -1.8493 -1.3603 -1.3603 -1.3559 -1.3559 -0.6020 -0.6020 -0.5979 -0.5979 0.3268 0.3268 0.3298 0.3298 0.6083 0.6083 0.6087 0.6087 0.9393 0.9393 0.9474 0.9474 1.2762 1.2762 1.2764 1.2764 1.8458 1.8458 1.8506 1.8506 4.6651 4.6651 4.6651 4.6651 5.9456 5.9456 5.9503 5.9503 7.2028 7.2028 k = 0.4778 0.3272 0.4818 ( 9900 PWs) bands (ev): -10.7978 -10.7978 -10.7977 -10.7977 -9.8945 -9.8945 -9.8942 -9.8942 -9.7830 -9.7830 -9.7826 -9.7826 -3.9399 -3.9399 -3.9382 -3.9382 -1.8605 -1.8605 -1.8446 -1.8446 -1.3664 -1.3664 -1.3575 -1.3575 -0.6016 -0.6016 -0.5934 -0.5934 0.3250 0.3250 0.3310 0.3310 0.6100 0.6100 0.6106 0.6106 0.9342 0.9342 0.9504 0.9504 1.2737 1.2737 1.2744 1.2744 1.8454 1.8454 1.8549 1.8549 4.6665 4.6665 4.6666 4.6666 5.9321 5.9321 5.9414 5.9414 7.2143 7.2143 k = 0.4667 0.3464 0.4818 ( 9892 PWs) bands (ev): -10.7970 -10.7970 -10.7970 -10.7970 -9.8940 -9.8940 -9.8935 -9.8935 -9.7850 -9.7850 -9.7844 -9.7844 -3.9377 -3.9377 -3.9352 -3.9352 -1.8635 -1.8635 -1.8396 -1.8396 -1.3749 -1.3749 -1.3614 -1.3614 -0.5997 -0.5997 -0.5875 -0.5875 0.3229 0.3229 0.3320 0.3320 0.6128 0.6128 0.6136 0.6136 0.9284 0.9284 0.9528 0.9528 1.2695 1.2695 1.2712 1.2712 1.8464 1.8464 1.8603 1.8603 4.6689 4.6689 4.6690 4.6690 5.9124 5.9124 5.9260 5.9260 7.2329 7.2331 k = 0.4556 0.3657 0.4818 ( 9904 PWs) bands (ev): -10.7961 -10.7961 -10.7959 -10.7959 -9.8932 -9.8932 -9.8926 -9.8926 -9.7877 -9.7877 -9.7868 -9.7868 -3.9345 -3.9345 -3.9313 -3.9313 -1.8659 -1.8659 -1.8340 -1.8340 -1.3858 -1.3858 -1.3674 -1.3674 -0.5964 -0.5964 -0.5803 -0.5803 0.3205 0.3205 0.3330 0.3330 0.6168 0.6168 0.6174 0.6174 0.9217 0.9217 0.9546 0.9546 1.2635 1.2635 1.2670 1.2670 1.8488 1.8488 1.8667 1.8667 4.6720 4.6720 4.6722 4.6722 5.8877 5.8877 5.9053 5.9053 7.2575 7.2575 k = 0.4444 0.3849 0.4818 ( 9904 PWs) bands (ev): -10.7948 -10.7948 -10.7947 -10.7947 -9.8923 -9.8923 -9.8915 -9.8915 -9.7909 -9.7909 -9.7899 -9.7899 -3.9306 -3.9306 -3.9266 -3.9266 -1.8678 -1.8678 -1.8278 -1.8278 -1.3986 -1.3986 -1.3751 -1.3751 -0.5919 -0.5919 -0.5722 -0.5722 0.3178 0.3178 0.3338 0.3338 0.6220 0.6220 0.6220 0.6220 0.9143 0.9143 0.9558 0.9558 1.2559 1.2559 1.2620 1.2620 1.8525 1.8525 1.8739 1.8739 4.6758 4.6758 4.6760 4.6760 5.8596 5.8596 5.8807 5.8807 7.2859 7.2859 k = 0.4333 0.4041 0.4818 ( 9892 PWs) bands (ev): -10.7934 -10.7934 -10.7933 -10.7933 -9.8911 -9.8911 -9.8902 -9.8902 -9.7947 -9.7947 -9.7934 -9.7934 -3.9261 -3.9261 -3.9213 -3.9213 -1.8692 -1.8692 -1.8211 -1.8211 -1.4130 -1.4130 -1.3842 -1.3842 -0.5864 -0.5864 -0.5634 -0.5634 0.3149 0.3149 0.3345 0.3345 0.6273 0.6273 0.6281 0.6281 0.9061 0.9061 0.9564 0.9564 1.2468 1.2468 1.2563 1.2563 1.8574 1.8574 1.8818 1.8818 4.6802 4.6802 4.6804 4.6804 5.8296 5.8296 5.8539 5.8539 7.3174 7.3174 k = 0.4222 0.4234 0.4818 ( 9892 PWs) bands (ev): -10.7919 -10.7919 -10.7917 -10.7917 -9.8899 -9.8899 -9.8887 -9.8887 -9.7988 -9.7988 -9.7973 -9.7973 -3.9211 -3.9211 -3.9157 -3.9157 -1.8700 -1.8700 -1.8137 -1.8137 -1.4287 -1.4287 -1.3943 -1.3943 -0.5804 -0.5804 -0.5543 -0.5543 0.3118 0.3118 0.3351 0.3351 0.6331 0.6331 0.6350 0.6351 0.8972 0.8972 0.9565 0.9565 1.2365 1.2365 1.2502 1.2502 1.8633 1.8633 1.8901 1.8901 4.6849 4.6849 4.6852 4.6852 5.7992 5.7992 5.8262 5.8262 7.3508 7.3508 k = 0.4111 0.4426 0.4818 ( 9884 PWs) bands (ev): -10.7902 -10.7902 -10.7900 -10.7900 -9.8886 -9.8886 -9.8872 -9.8872 -9.8031 -9.8031 -9.8014 -9.8014 -3.9159 -3.9159 -3.9098 -3.9098 -1.8703 -1.8703 -1.8058 -1.8058 -1.4452 -1.4452 -1.4048 -1.4048 -0.5740 -0.5740 -0.5451 -0.5451 0.3086 0.3086 0.3356 0.3356 0.6392 0.6392 0.6426 0.6426 0.8877 0.8877 0.9560 0.9560 1.2254 1.2254 1.2440 1.2440 1.8699 1.8699 1.8985 1.8985 4.6897 4.6897 4.6900 4.6900 5.7696 5.7696 5.7991 5.7991 7.3850 7.3850 k = 0.4000 0.4619 0.4818 ( 9880 PWs) bands (ev): -10.7886 -10.7886 -10.7884 -10.7884 -9.8873 -9.8873 -9.8856 -9.8856 -9.8075 -9.8075 -9.8055 -9.8055 -3.9107 -3.9107 -3.9041 -3.9041 -1.8700 -1.8700 -1.7973 -1.7973 -1.4619 -1.4619 -1.4154 -1.4154 -0.5675 -0.5675 -0.5362 -0.5362 0.3053 0.3053 0.3361 0.3361 0.6455 0.6455 0.6504 0.6504 0.8778 0.8778 0.9548 0.9548 1.2140 1.2140 1.2380 1.2380 1.8769 1.8769 1.9069 1.9069 4.6944 4.6944 4.6948 4.6948 5.7421 5.7421 5.7736 5.7736 7.4190 7.4190 k = 0.3889 0.4811 0.4818 ( 9872 PWs) bands (ev): -10.7870 -10.7870 -10.7867 -10.7867 -9.8860 -9.8860 -9.8841 -9.8841 -9.8118 -9.8118 -9.8094 -9.8094 -3.9058 -3.9058 -3.8986 -3.8986 -1.8692 -1.8692 -1.7886 -1.7886 -1.4783 -1.4783 -1.4255 -1.4255 -0.5614 -0.5614 -0.5279 -0.5279 0.3022 0.3022 0.3363 0.3363 0.6516 0.6516 0.6581 0.6581 0.8678 0.8678 0.9531 0.9531 1.2028 1.2028 1.2323 1.2323 1.8838 1.8838 1.9150 1.9150 4.6989 4.6989 4.6993 4.6993 5.7174 5.7174 5.7507 5.7507 7.4517 7.4517 k = 0.3778 0.5004 0.4818 ( 9872 PWs) bands (ev): -10.7855 -10.7855 -10.7852 -10.7852 -9.8849 -9.8849 -9.8828 -9.8828 -9.8156 -9.8156 -9.8130 -9.8130 -3.9013 -3.9013 -3.8937 -3.8937 -1.8681 -1.8681 -1.7799 -1.7799 -1.4936 -1.4936 -1.4346 -1.4346 -0.5558 -0.5558 -0.5206 -0.5206 0.2992 0.2992 0.3365 0.3365 0.6574 0.6574 0.6654 0.6654 0.8581 0.8581 0.9508 0.9508 1.1927 1.1927 1.2274 1.2274 1.8904 1.8904 1.9222 1.9222 4.7029 4.7029 4.7033 4.7033 5.6963 5.6963 5.7311 5.7311 7.4818 7.4818 k = 0.3667 0.5196 0.4818 ( 9880 PWs) bands (ev): -10.7842 -10.7842 -10.7839 -10.7839 -9.8840 -9.8840 -9.8816 -9.8816 -9.8189 -9.8189 -9.8160 -9.8160 -3.8975 -3.8975 -3.8895 -3.8895 -1.8669 -1.8669 -1.7718 -1.7718 -1.5072 -1.5072 -1.4424 -1.4424 -0.5511 -0.5511 -0.5145 -0.5145 0.2966 0.2966 0.3366 0.3366 0.6624 0.6624 0.6719 0.6719 0.8494 0.8494 0.9482 0.9482 1.1841 1.1841 1.2233 1.2233 1.8962 1.8962 1.9284 1.9284 4.7062 4.7062 4.7067 4.7067 5.6795 5.6795 5.7153 5.7153 7.5078 7.5078 k = 0.3556 0.5389 0.4818 ( 9868 PWs) bands (ev): -10.7832 -10.7832 -10.7829 -10.7829 -9.8834 -9.8834 -9.8808 -9.8808 -9.8214 -9.8214 -9.8183 -9.8183 -3.8946 -3.8946 -3.8864 -3.8864 -1.8657 -1.8657 -1.7649 -1.7649 -1.5179 -1.5179 -1.4483 -1.4483 -0.5475 -0.5475 -0.5098 -0.5098 0.2945 0.2945 0.3366 0.3366 0.6663 0.6663 0.6770 0.6770 0.8423 0.8423 0.9457 0.9457 1.1777 1.1777 1.2203 1.2203 1.9007 1.9007 1.9332 1.9332 4.7088 4.7088 4.7092 4.7092 5.6672 5.6672 5.7038 5.7038 7.5277 7.5277 k = 0.3444 0.5581 0.4818 ( 9872 PWs) bands (ev): -10.7825 -10.7825 -10.7822 -10.7822 -9.8831 -9.8831 -9.8804 -9.8804 -9.8229 -9.8229 -9.8197 -9.8197 -3.8927 -3.8927 -3.8843 -3.8843 -1.8648 -1.8648 -1.7603 -1.7603 -1.5249 -1.5249 -1.4520 -1.4520 -0.5453 -0.5453 -0.5070 -0.5070 0.2931 0.2931 0.3366 0.3366 0.6687 0.6687 0.6803 0.6803 0.8376 0.8376 0.9437 0.9437 1.1737 1.1737 1.2184 1.2184 1.9037 1.9037 1.9363 1.9363 4.7104 4.7104 4.7109 4.7109 5.6597 5.6597 5.6968 5.6968 7.5398 7.5398 k = 0.3333 0.5774 0.4818 ( 9876 PWs) bands (ev): -10.7823 -10.7823 -10.7820 -10.7820 -9.8830 -9.8830 -9.8803 -9.8803 -9.8235 -9.8235 -9.8202 -9.8202 -3.8920 -3.8920 -3.8836 -3.8836 -1.8644 -1.8644 -1.7586 -1.7586 -1.5274 -1.5274 -1.4533 -1.4533 -0.5445 -0.5445 -0.5060 -0.5060 0.2926 0.2926 0.3365 0.3365 0.6695 0.6695 0.6814 0.6814 0.8360 0.8360 0.9430 0.9430 1.1724 1.1724 1.2178 1.2178 1.9047 1.9047 1.9374 1.9374 4.7109 4.7109 4.7114 4.7114 5.6572 5.6572 5.6945 5.6945 7.5436 7.5436 k = 0.3333 0.5774 0.4818 ( 9876 PWs) bands (ev): -10.7823 -10.7823 -10.7820 -10.7820 -9.8830 -9.8830 -9.8803 -9.8803 -9.8235 -9.8235 -9.8202 -9.8202 -3.8920 -3.8920 -3.8836 -3.8836 -1.8644 -1.8644 -1.7586 -1.7586 -1.5274 -1.5274 -1.4533 -1.4533 -0.5445 -0.5445 -0.5060 -0.5060 0.2926 0.2926 0.3365 0.3365 0.6695 0.6695 0.6814 0.6814 0.8360 0.8360 0.9430 0.9430 1.1724 1.1724 1.2178 1.2178 1.9047 1.9047 1.9374 1.9374 4.7109 4.7109 4.7114 4.7114 5.6572 5.6572 5.6945 5.6945 7.5436 7.5436 k = 0.3222 0.5581 0.4818 ( 9880 PWs) bands (ev): -10.7825 -10.7825 -10.7822 -10.7822 -9.8831 -9.8831 -9.8804 -9.8804 -9.8230 -9.8230 -9.8198 -9.8198 -3.8927 -3.8927 -3.8844 -3.8844 -1.8648 -1.8648 -1.7604 -1.7604 -1.5249 -1.5249 -1.4520 -1.4520 -0.5453 -0.5453 -0.5070 -0.5070 0.2931 0.2931 0.3366 0.3366 0.6688 0.6688 0.6803 0.6803 0.8377 0.8377 0.9439 0.9439 1.1737 1.1737 1.2184 1.2184 1.9036 1.9036 1.9362 1.9362 4.7104 4.7104 4.7108 4.7108 5.6597 5.6597 5.6968 5.6968 7.5408 7.5408 k = 0.3111 0.5389 0.4818 ( 9888 PWs) bands (ev): -10.7833 -10.7833 -10.7831 -10.7831 -9.8830 -9.8830 -9.8804 -9.8804 -9.8216 -9.8216 -9.8185 -9.8185 -3.8948 -3.8948 -3.8866 -3.8866 -1.8661 -1.8661 -1.7654 -1.7654 -1.5179 -1.5179 -1.4483 -1.4483 -0.5477 -0.5477 -0.5100 -0.5100 0.2950 0.2950 0.3368 0.3368 0.6673 0.6673 0.6770 0.6770 0.8427 0.8427 0.9469 0.9469 1.1775 1.1775 1.2202 1.2202 1.9001 1.9001 1.9327 1.9327 4.7086 4.7086 4.7091 4.7091 5.6671 5.6671 5.7038 5.7038 7.5345 7.5345 k = 0.3000 0.5196 0.4818 ( 9886 PWs) bands (ev): -10.7848 -10.7848 -10.7845 -10.7845 -9.8827 -9.8827 -9.8803 -9.8803 -9.8194 -9.8194 -9.8164 -9.8164 -3.8984 -3.8984 -3.8904 -3.8904 -1.8683 -1.8683 -1.7733 -1.7733 -1.5071 -1.5071 -1.4424 -1.4424 -0.5515 -0.5515 -0.5149 -0.5149 0.2982 0.2982 0.3373 0.3373 0.6656 0.6656 0.6721 0.6721 0.8508 0.8508 0.9521 0.9521 1.1838 1.1838 1.2230 1.2230 1.8940 1.8940 1.9268 1.9268 4.7057 4.7057 4.7062 4.7062 5.6794 5.6794 5.7153 5.7153 7.5280 7.5280 k = 0.2889 0.5004 0.4818 ( 9886 PWs) bands (ev): -10.7868 -10.7868 -10.7866 -10.7866 -9.8820 -9.8820 -9.8797 -9.8797 -9.8166 -9.8166 -9.8138 -9.8138 -3.9034 -3.9034 -3.8957 -3.8957 -1.8714 -1.8714 -1.7831 -1.7831 -1.4938 -1.4938 -1.4347 -1.4347 -0.5567 -0.5567 -0.5216 -0.5216 0.3030 0.3030 0.3382 0.3382 0.6646 0.6646 0.6662 0.6662 0.8613 0.8613 0.9592 0.9592 1.1922 1.1922 1.2268 1.2268 1.8854 1.8854 1.9184 1.9184 4.7016 4.7016 4.7020 4.7020 5.6964 5.6964 5.7312 5.7312 7.5232 7.5232 k = 0.2778 0.4811 0.4818 ( 9902 PWs) bands (ev): -10.7896 -10.7896 -10.7893 -10.7893 -9.8807 -9.8807 -9.8786 -9.8786 -9.8134 -9.8134 -9.8107 -9.8107 -3.9099 -3.9099 -3.9026 -3.9026 -1.8753 -1.8753 -1.7942 -1.7942 -1.4793 -1.4793 -1.4261 -1.4261 -0.5628 -0.5628 -0.5296 -0.5296 0.3094 0.3094 0.3397 0.3397 0.6601 0.6601 0.6650 0.6650 0.8740 0.8740 0.9679 0.9679 1.2025 1.2025 1.2314 1.2314 1.8744 1.8744 1.9077 1.9077 4.6964 4.6964 4.6968 4.6968 5.7177 5.7177 5.7512 5.7512 7.5212 7.5212 k = 0.2667 0.4619 0.4818 ( 9898 PWs) bands (ev): -10.7930 -10.7930 -10.7927 -10.7927 -9.8787 -9.8787 -9.8767 -9.8767 -9.8097 -9.8097 -9.8073 -9.8073 -3.9177 -3.9177 -3.9109 -3.9109 -1.8797 -1.8797 -1.8060 -1.8060 -1.4647 -1.4647 -1.4171 -1.4171 -0.5697 -0.5697 -0.5387 -0.5387 0.3177 0.3177 0.3420 0.3420 0.6545 0.6545 0.6674 0.6674 0.8883 0.8883 0.9779 0.9779 1.2147 1.2147 1.2367 1.2367 1.8610 1.8610 1.8949 1.8949 4.6901 4.6901 4.6904 4.6904 5.7432 5.7432 5.7750 5.7750 7.5224 7.5224 k = 0.2556 0.4426 0.4818 ( 9886 PWs) bands (ev): -10.7970 -10.7970 -10.7968 -10.7968 -9.8759 -9.8759 -9.8740 -9.8740 -9.8058 -9.8058 -9.8035 -9.8035 -3.9268 -3.9268 -3.9205 -3.9205 -1.8845 -1.8845 -1.8179 -1.8179 -1.4511 -1.4511 -1.4088 -1.4088 -0.5768 -0.5768 -0.5484 -0.5484 0.3278 0.3278 0.3455 0.3455 0.6500 0.6500 0.6720 0.6720 0.9038 0.9038 0.9886 0.9886 1.2284 1.2284 1.2425 1.2425 1.8456 1.8456 1.8804 1.8804 4.6827 4.6827 4.6829 4.6829 5.7724 5.7724 5.8025 5.8025 7.5267 7.5267 k = 0.2444 0.4234 0.4818 ( 9878 PWs) bands (ev): -10.8017 -10.8017 -10.8015 -10.8015 -9.8722 -9.8722 -9.8705 -9.8705 -9.8017 -9.8017 -9.7996 -9.7996 -3.9372 -3.9372 -3.9313 -3.9313 -1.8895 -1.8895 -1.8297 -1.8297 -1.4394 -1.4394 -1.4017 -1.4017 -0.5838 -0.5838 -0.5581 -0.5581 0.3398 0.3398 0.3503 0.3503 0.6472 0.6472 0.6789 0.6789 0.9203 0.9203 0.9996 0.9996 1.2436 1.2436 1.2487 1.2487 1.8287 1.8287 1.8646 1.8646 4.6743 4.6743 4.6745 4.6745 5.8051 5.8051 5.8331 5.8331 7.5337 7.5337 k = 0.2333 0.4041 0.4818 ( 9874 PWs) bands (ev): -10.8070 -10.8070 -10.8068 -10.8068 -9.8677 -9.8677 -9.8661 -9.8661 -9.7975 -9.7975 -9.7955 -9.7955 -3.9486 -3.9486 -3.9432 -3.9432 -1.8946 -1.8946 -1.8411 -1.8411 -1.4303 -1.4303 -1.3967 -1.3967 -0.5904 -0.5904 -0.5676 -0.5676 0.3536 0.3536 0.3567 0.3567 0.6465 0.6465 0.6880 0.6880 0.9375 0.9375 1.0106 1.0106 1.2552 1.2552 1.2600 1.2600 1.8106 1.8106 1.8480 1.8480 4.6650 4.6650 4.6651 4.6651 5.8407 5.8407 5.8667 5.8667 7.5424 7.5424 k = 0.2222 0.3849 0.4818 ( 9874 PWs) bands (ev): -10.8128 -10.8128 -10.8126 -10.8126 -9.8625 -9.8625 -9.8609 -9.8609 -9.7932 -9.7932 -9.7913 -9.7913 -3.9609 -3.9609 -3.9561 -3.9561 -1.8997 -1.8997 -1.8521 -1.8521 -1.4244 -1.4244 -1.3943 -1.3943 -0.5962 -0.5962 -0.5763 -0.5763 0.3649 0.3649 0.3693 0.3693 0.6480 0.6480 0.6991 0.6991 0.9548 0.9548 1.0213 1.0213 1.2621 1.2621 1.2774 1.2774 1.7920 1.7920 1.8311 1.8311 4.6548 4.6548 4.6548 4.6548 5.8789 5.8789 5.9026 5.9026 7.5521 7.5521 k = 0.2111 0.3657 0.4818 ( 9878 PWs) bands (ev): -10.8191 -10.8191 -10.8189 -10.8189 -9.8564 -9.8564 -9.8550 -9.8550 -9.7888 -9.7888 -9.7871 -9.7871 -3.9740 -3.9740 -3.9697 -3.9697 -1.9046 -1.9046 -1.8624 -1.8624 -1.4218 -1.4218 -1.3949 -1.3949 -0.6012 -0.6012 -0.5842 -0.5842 0.3750 0.3750 0.3864 0.3864 0.6521 0.6521 0.7120 0.7120 0.9722 0.9722 1.0314 1.0314 1.2693 1.2693 1.2956 1.2956 1.7736 1.7736 1.8147 1.8147 4.6439 4.6439 4.6439 4.6439 5.9191 5.9191 5.9405 5.9405 7.5618 7.5618 k = 0.2000 0.3464 0.4818 ( 9880 PWs) bands (ev): -10.8257 -10.8257 -10.8256 -10.8256 -9.8497 -9.8497 -9.8483 -9.8483 -9.7845 -9.7845 -9.7829 -9.7829 -3.9877 -3.9877 -3.9840 -3.9840 -1.9092 -1.9092 -1.8721 -1.8721 -1.4227 -1.4227 -1.3985 -1.3985 -0.6054 -0.6054 -0.5911 -0.5911 0.3869 0.3869 0.4048 0.4048 0.6588 0.6588 0.7263 0.7263 0.9890 0.9890 1.0406 1.0406 1.2770 1.2770 1.3143 1.3143 1.7562 1.7562 1.7994 1.7994 4.6322 4.6322 4.6324 4.6324 5.9608 5.9608 5.9799 5.9799 7.5704 7.5704 k = 0.1889 0.3272 0.4818 ( 9888 PWs) bands (ev): -10.8327 -10.8327 -10.8326 -10.8326 -9.8424 -9.8424 -9.8411 -9.8411 -9.7803 -9.7803 -9.7788 -9.7788 -4.0019 -4.0019 -3.9986 -3.9986 -1.9137 -1.9137 -1.8812 -1.8812 -1.4266 -1.4266 -1.4051 -1.4051 -0.6089 -0.6089 -0.5970 -0.5970 0.4004 0.4004 0.4237 0.4237 0.6683 0.6683 0.7418 0.7418 1.0048 1.0048 1.0487 1.0487 1.2855 1.2855 1.3332 1.3332 1.7405 1.7405 1.7858 1.7858 4.6201 4.6201 4.6203 4.6203 6.0032 6.0032 6.0200 6.0200 7.5770 7.5770 k = 0.1778 0.3079 0.4818 ( 9896 PWs) bands (ev): -10.8399 -10.8399 -10.8398 -10.8398 -9.8345 -9.8345 -9.8334 -9.8334 -9.7761 -9.7761 -9.7747 -9.7747 -4.0163 -4.0163 -4.0136 -4.0136 -1.9179 -1.9179 -1.8898 -1.8898 -1.4333 -1.4333 -1.4142 -1.4142 -0.6118 -0.6118 -0.6021 -0.6021 0.4151 0.4151 0.4426 0.4426 0.6807 0.6807 0.7581 0.7581 1.0192 1.0192 1.0556 1.0556 1.2951 1.2951 1.3517 1.3517 1.7276 1.7276 1.7744 1.7744 4.6075 4.6075 4.6078 4.6078 6.0457 6.0457 6.0603 6.0603 7.5808 7.5808 k = 0.1667 0.2887 0.4818 ( 9888 PWs) bands (ev): -10.8471 -10.8471 -10.8471 -10.8471 -9.8264 -9.8264 -9.8252 -9.8252 -9.7720 -9.7720 -9.7708 -9.7708 -4.0309 -4.0309 -4.0286 -4.0286 -1.9220 -1.9220 -1.8979 -1.8979 -1.4422 -1.4422 -1.4254 -1.4254 -0.6144 -0.6144 -0.6067 -0.6067 0.4304 0.4304 0.4604 0.4604 0.6963 0.6963 0.7750 0.7750 1.0318 1.0318 1.0613 1.0613 1.3062 1.3062 1.3695 1.3695 1.7183 1.7183 1.7659 1.7659 4.5947 4.5947 4.5950 4.5950 6.0874 6.0874 6.1000 6.1000 7.5811 7.5811 k = 0.1556 0.2694 0.4818 ( 9886 PWs) bands (ev): -10.8544 -10.8544 -10.8544 -10.8544 -9.8179 -9.8179 -9.8169 -9.8169 -9.7681 -9.7681 -9.7669 -9.7669 -4.0454 -4.0454 -4.0435 -4.0435 -1.9260 -1.9260 -1.9057 -1.9057 -1.4527 -1.4527 -1.4381 -1.4381 -0.6169 -0.6169 -0.6108 -0.6108 0.4458 0.4458 0.4765 0.4765 0.7151 0.7151 0.7923 0.7923 1.0421 1.0421 1.0658 1.0658 1.3191 1.3191 1.3860 1.3860 1.7132 1.7132 1.7604 1.7604 4.5817 4.5817 4.5821 4.5821 6.1276 6.1276 6.1381 6.1381 7.5775 7.5775 k = 0.1444 0.2502 0.4818 ( 9884 PWs) bands (ev): -10.8617 -10.8617 -10.8616 -10.8616 -9.8094 -9.8094 -9.8084 -9.8084 -9.7643 -9.7643 -9.7633 -9.7633 -4.0598 -4.0598 -4.0582 -4.0582 -1.9300 -1.9300 -1.9130 -1.9130 -1.4642 -1.4642 -1.4517 -1.4517 -0.6195 -0.6195 -0.6148 -0.6148 0.4604 0.4604 0.4899 0.4899 0.7369 0.7369 0.8098 0.8098 1.0501 1.0501 1.0690 1.0690 1.3338 1.3338 1.4010 1.4010 1.7131 1.7131 1.7583 1.7583 4.5688 4.5688 4.5692 4.5692 6.1651 6.1651 6.1737 6.1737 7.5698 7.5698 k = 0.1333 0.2309 0.4818 ( 9870 PWs) bands (ev): -10.8687 -10.8687 -10.8687 -10.8687 -9.8008 -9.8008 -9.7999 -9.7999 -9.7608 -9.7608 -9.7598 -9.7598 -4.0738 -4.0738 -4.0725 -4.0725 -1.9340 -1.9340 -1.9202 -1.9202 -1.4760 -1.4760 -1.4656 -1.4656 -0.6222 -0.6222 -0.6186 -0.6186 0.4737 0.4737 0.5003 0.5003 0.7613 0.7613 0.8276 0.8276 1.0559 1.0559 1.0711 1.0711 1.3502 1.3502 1.4140 1.4140 1.7180 1.7180 1.7596 1.7596 4.5560 4.5560 4.5564 4.5564 6.1989 6.1989 6.2059 6.2059 7.5580 7.5580 k = 0.1222 0.2117 0.4818 ( 9868 PWs) bands (ev): -10.8756 -10.8756 -10.8755 -10.8755 -9.7924 -9.7924 -9.7915 -9.7915 -9.7574 -9.7574 -9.7565 -9.7565 -4.0872 -4.0872 -4.0862 -4.0862 -1.9382 -1.9382 -1.9271 -1.9271 -1.4878 -1.4878 -1.4793 -1.4793 -0.6252 -0.6252 -0.6225 -0.6225 0.4849 0.4849 0.5077 0.5077 0.7876 0.7876 0.8456 0.8456 1.0598 1.0598 1.0722 1.0722 1.3678 1.3678 1.4252 1.4252 1.7279 1.7279 1.7644 1.7644 4.5436 4.5436 4.5439 4.5439 6.2282 6.2282 6.2337 6.2337 7.5425 7.5425 k = 0.1111 0.1925 0.4818 ( 9882 PWs) bands (ev): -10.8821 -10.8821 -10.8820 -10.8820 -9.7842 -9.7842 -9.7834 -9.7834 -9.7542 -9.7542 -9.7534 -9.7534 -4.1001 -4.1001 -4.0993 -4.0993 -1.9424 -1.9424 -1.9338 -1.9338 -1.4989 -1.4989 -1.4922 -1.4922 -0.6283 -0.6283 -0.6264 -0.6264 0.4937 0.4937 0.5121 0.5121 0.8151 0.8151 0.8636 0.8636 1.0622 1.0622 1.0726 1.0726 1.3858 1.3858 1.4347 1.4347 1.7419 1.7419 1.7724 1.7724 4.5316 4.5316 4.5319 4.5319 6.2520 6.2520 6.2562 6.2562 7.5246 7.5247 k = 0.1000 0.1732 0.4818 ( 9884 PWs) bands (ev): -10.8882 -10.8882 -10.8882 -10.8882 -9.7764 -9.7764 -9.7757 -9.7757 -9.7513 -9.7513 -9.7506 -9.7506 -4.1121 -4.1121 -4.1116 -4.1116 -1.9468 -1.9468 -1.9404 -1.9404 -1.5092 -1.5092 -1.5041 -1.5041 -0.6317 -0.6317 -0.6303 -0.6303 0.4999 0.4999 0.5139 0.5139 0.8427 0.8427 0.8818 0.8818 1.0635 1.0635 1.0722 1.0722 1.4034 1.4034 1.4428 1.4428 1.7593 1.7593 1.7834 1.7834 4.5202 4.5202 4.5205 4.5205 6.2697 6.2697 6.2728 6.2728 7.5067 7.5067 k = 0.0889 0.1540 0.4818 ( 9896 PWs) bands (ev): -10.8938 -10.8938 -10.8938 -10.8938 -9.7691 -9.7691 -9.7685 -9.7685 -9.7487 -9.7487 -9.7481 -9.7481 -4.1232 -4.1232 -4.1229 -4.1229 -1.9513 -1.9513 -1.9467 -1.9467 -1.5184 -1.5184 -1.5147 -1.5147 -0.6352 -0.6352 -0.6342 -0.6342 0.5036 0.5036 0.5137 0.5137 0.8698 0.8698 0.8998 0.8998 1.0640 1.0640 1.0712 1.0712 1.4201 1.4201 1.4499 1.4499 1.7789 1.7789 1.7968 1.7968 4.5096 4.5096 4.5098 4.5098 6.2812 6.2812 6.2834 6.2834 7.4910 7.4910 k = 0.0778 0.1347 0.4818 ( 9916 PWs) bands (ev): -10.8990 -10.8990 -10.8990 -10.8990 -9.7624 -9.7624 -9.7619 -9.7619 -9.7463 -9.7463 -9.7458 -9.7458 -4.1334 -4.1334 -4.1331 -4.1331 -1.9559 -1.9559 -1.9527 -1.9527 -1.5264 -1.5264 -1.5239 -1.5239 -0.6386 -0.6386 -0.6380 -0.6380 0.5050 0.5050 0.5118 0.5118 0.8957 0.8957 0.9176 0.9176 1.0638 1.0638 1.0696 1.0696 1.4351 1.4351 1.4562 1.4562 1.7995 1.7995 1.8120 1.8120 4.4998 4.4998 4.5000 4.5000 6.2867 6.2867 6.2882 6.2882 7.4791 7.4791 k = 0.0667 0.1155 0.4818 ( 9916 PWs) bands (ev): -10.9035 -10.9035 -10.9035 -10.9035 -9.7564 -9.7564 -9.7559 -9.7559 -9.7442 -9.7442 -9.7437 -9.7437 -4.1424 -4.1424 -4.1422 -4.1422 -1.9603 -1.9603 -1.9582 -1.9582 -1.5332 -1.5332 -1.5315 -1.5315 -0.6419 -0.6419 -0.6415 -0.6415 0.5046 0.5046 0.5089 0.5089 0.9197 0.9197 0.9348 0.9348 1.0629 1.0629 1.0675 1.0675 1.4481 1.4481 1.4620 1.4620 1.8200 1.8200 1.8281 1.8281 4.4911 4.4911 4.4912 4.4912 6.2871 6.2871 6.2880 6.2880 7.4717 7.4718 k = 0.0556 0.0962 0.4818 ( 9916 PWs) bands (ev): -10.9075 -10.9075 -10.9075 -10.9075 -9.7512 -9.7512 -9.7508 -9.7508 -9.7424 -9.7424 -9.7420 -9.7420 -4.1501 -4.1501 -4.1500 -4.1500 -1.9644 -1.9644 -1.9632 -1.9632 -1.5387 -1.5387 -1.5377 -1.5377 -0.6449 -0.6449 -0.6447 -0.6447 0.5031 0.5031 0.5055 0.5055 0.9415 0.9415 0.9511 0.9511 1.0614 1.0614 1.0648 1.0648 1.4589 1.4589 1.4672 1.4672 1.8393 1.8393 1.8441 1.8441 4.4836 4.4836 4.4836 4.4836 6.2837 6.2837 6.2842 6.2842 7.4685 7.4689 k = 0.0444 0.0770 0.4818 ( 9928 PWs) bands (ev): -10.9107 -10.9107 -10.9107 -10.9107 -9.7469 -9.7469 -9.7466 -9.7466 -9.7408 -9.7408 -9.7405 -9.7405 -4.1566 -4.1566 -4.1566 -4.1566 -1.9681 -1.9681 -1.9675 -1.9675 -1.5430 -1.5430 -1.5425 -1.5425 -0.6476 -0.6476 -0.6475 -0.6475 0.5008 0.5008 0.5020 0.5020 0.9608 0.9608 0.9663 0.9663 1.0592 1.0592 1.0614 1.0614 1.4674 1.4674 1.4718 1.4718 1.8566 1.8566 1.8590 1.8590 4.4772 4.4772 4.4772 4.4772 6.2780 6.2780 6.2782 6.2782 7.4683 7.4697 k = 0.0333 0.0577 0.4818 ( 9928 PWs) bands (ev): -10.9133 -10.9133 -10.9133 -10.9133 -9.7435 -9.7435 -9.7433 -9.7433 -9.7394 -9.7394 -9.7393 -9.7393 -4.1617 -4.1617 -4.1617 -4.1617 -1.9712 -1.9712 -1.9710 -1.9710 -1.5463 -1.5463 -1.5461 -1.5461 -0.6498 -0.6498 -0.6497 -0.6497 0.4984 0.4984 0.4989 0.4989 0.9771 0.9771 0.9797 0.9797 1.0563 1.0563 1.0576 1.0576 1.4738 1.4738 1.4756 1.4756 1.8708 1.8708 1.8718 1.8718 4.4722 4.4722 4.4722 4.4722 6.2715 6.2715 6.2716 6.2716 7.4705 7.4706 k = 0.0222 0.0385 0.4818 ( 9940 PWs) bands (ev): -10.9152 -10.9152 -10.9152 -10.9152 -9.7412 -9.7412 -9.7412 -9.7412 -9.7383 -9.7383 -9.7382 -9.7382 -4.1654 -4.1654 -4.1654 -4.1654 -1.9736 -1.9736 -1.9735 -1.9735 -1.5486 -1.5486 -1.5485 -1.5485 -0.6514 -0.6514 -0.6514 -0.6514 0.4963 0.4963 0.4965 0.4965 0.9900 0.9900 0.9909 0.9909 1.0531 1.0531 1.0536 1.0536 1.4781 1.4781 1.4786 1.4786 1.8814 1.8814 1.8818 1.8818 4.4685 4.4685 4.4685 4.4685 6.2658 6.2658 6.2658 6.2658 7.4727 7.4728 k = 0.0111 0.0192 0.4818 ( 9924 PWs) bands (ev): -10.9163 -10.9163 -10.9163 -10.9163 -9.7400 -9.7400 -9.7400 -9.7400 -9.7374 -9.7374 -9.7374 -9.7374 -4.1677 -4.1677 -4.1677 -4.1677 -1.9751 -1.9751 -1.9750 -1.9750 -1.5499 -1.5499 -1.5499 -1.5499 -0.6524 -0.6524 -0.6524 -0.6524 0.4949 0.4949 0.4950 0.4950 0.9987 0.9987 0.9988 0.9988 1.0502 1.0502 1.0502 1.0502 1.4805 1.4805 1.4806 1.4806 1.8880 1.8880 1.8880 1.8880 4.4663 4.4663 4.4663 4.4663 6.2618 6.2618 6.2618 6.2618 7.4747 7.4747 k = 0.0000 0.0000 0.4818 ( 9916 PWs) bands (ev): -10.9167 -10.9167 -10.9167 -10.9167 -9.7397 -9.7397 -9.7397 -9.7397 -9.7371 -9.7371 -9.7371 -9.7371 -4.1684 -4.1684 -4.1684 -4.1684 -1.9756 -1.9756 -1.9756 -1.9756 -1.5504 -1.5504 -1.5504 -1.5504 -0.6528 -0.6528 -0.6528 -0.6528 0.4944 0.4944 0.4944 0.4944 1.0018 1.0018 1.0018 1.0018 1.0489 1.0489 1.0489 1.0489 1.4813 1.4813 1.4813 1.4813 1.8902 1.8902 1.8902 1.8902 4.4656 4.4656 4.4656 4.4656 6.2604 6.2604 6.2604 6.2604 7.4755 7.4755 k = 0.5000 0.2887 0.4818 ( 9908 PWs) bands (ev): -10.7983 -10.7983 -10.7983 -10.7983 -9.8949 -9.8949 -9.8949 -9.8949 -9.7813 -9.7813 -9.7813 -9.7813 -3.9412 -3.9412 -3.9412 -3.9412 -1.8534 -1.8534 -1.8534 -1.8534 -1.3568 -1.3568 -1.3568 -1.3568 -0.6008 -0.6008 -0.6008 -0.6008 0.3284 0.3284 0.3284 0.3284 0.6079 0.6079 0.6079 0.6079 0.9437 0.9437 0.9437 0.9437 1.2770 1.2770 1.2770 1.2770 1.8475 1.8475 1.8475 1.8475 4.6646 4.6646 4.6646 4.6646 5.9518 5.9518 5.9518 5.9518 7.1991 7.1991 k = 0.5000 0.2887 0.4599 ( 9904 PWs) bands (ev): -10.8017 -10.8017 -10.7950 -10.7950 -9.8993 -9.8993 -9.8902 -9.8902 -9.7862 -9.7862 -9.7763 -9.7763 -3.9423 -3.9423 -3.9400 -3.9400 -1.8603 -1.8603 -1.8463 -1.8463 -1.3585 -1.3585 -1.3549 -1.3549 -0.6124 -0.6124 -0.5906 -0.5906 0.3189 0.3189 0.3379 0.3379 0.5907 0.5907 0.6253 0.6253 0.9198 0.9198 0.9687 0.9687 1.2643 1.2643 1.2888 1.2888 1.8451 1.8451 1.8506 1.8506 4.6617 4.6617 4.6683 4.6683 5.9464 5.9464 5.9559 5.9559 7.1883 7.1883 k = 0.5000 0.2887 0.4380 ( 9896 PWs) bands (ev): -10.8052 -10.8052 -10.7919 -10.7919 -9.9037 -9.9037 -9.8855 -9.8855 -9.7912 -9.7912 -9.7713 -9.7713 -3.9433 -3.9433 -3.9388 -3.9388 -1.8668 -1.8668 -1.8388 -1.8388 -1.3600 -1.3600 -1.3527 -1.3527 -0.6255 -0.6255 -0.5820 -0.5820 0.3097 0.3097 0.3472 0.3472 0.5742 0.5742 0.6417 0.6417 0.8979 0.8979 0.9941 0.9941 1.2506 1.2506 1.2994 1.2994 1.8433 1.8433 1.8541 1.8541 4.6598 4.6598 4.6727 4.6727 5.9398 5.9398 5.9588 5.9588 7.1763 7.1763 k = 0.5000 0.2887 0.4161 ( 9892 PWs) bands (ev): -10.8086 -10.8086 -10.7888 -10.7888 -9.9078 -9.9078 -9.8807 -9.8807 -9.7960 -9.7960 -9.7664 -9.7664 -3.9443 -3.9443 -3.9374 -3.9374 -1.8730 -1.8730 -1.8312 -1.8312 -1.3613 -1.3613 -1.3504 -1.3504 -0.6400 -0.6400 -0.5748 -0.5748 0.3008 0.3008 0.3562 0.3562 0.5588 0.5588 0.6559 0.6559 0.8795 0.8795 1.0192 1.0192 1.2362 1.2362 1.3088 1.3088 1.8422 1.8422 1.8579 1.8579 4.6589 4.6589 4.6777 4.6777 5.9323 5.9323 5.9602 5.9602 7.1636 7.1636 k = 0.5000 0.2887 0.3942 ( 9876 PWs) bands (ev): -10.8122 -10.8122 -10.7859 -10.7859 -9.9117 -9.9117 -9.8759 -9.8759 -9.8008 -9.8008 -9.7615 -9.7615 -3.9451 -3.9451 -3.9361 -3.9361 -1.8787 -1.8787 -1.8235 -1.8235 -1.3624 -1.3624 -1.3480 -1.3480 -0.6558 -0.6558 -0.5690 -0.5690 0.2924 0.2924 0.3647 0.3647 0.5448 0.5448 0.6661 0.6661 0.8660 0.8660 1.0436 1.0436 1.2213 1.2213 1.3172 1.3172 1.8419 1.8419 1.8621 1.8621 4.6591 4.6591 4.6831 4.6831 5.9240 5.9240 5.9602 5.9602 7.1504 7.1504 k = 0.5000 0.2887 0.3723 ( 9880 PWs) bands (ev): -10.8157 -10.8157 -10.7831 -10.7831 -9.9155 -9.9155 -9.8710 -9.8710 -9.8054 -9.8054 -9.7567 -9.7567 -3.9458 -3.9458 -3.9346 -3.9346 -1.8839 -1.8839 -1.8158 -1.8158 -1.3632 -1.3632 -1.3454 -1.3454 -0.6727 -0.6727 -0.5647 -0.5647 0.2849 0.2849 0.3725 0.3725 0.5324 0.5324 0.6707 0.6707 0.8591 0.8591 1.0666 1.0666 1.2064 1.2064 1.3245 1.3245 1.8424 1.8424 1.8665 1.8665 4.6604 4.6604 4.6888 4.6888 5.9150 5.9150 5.9587 5.9587 7.1371 7.1371 k = 0.5000 0.2887 0.3504 ( 9884 PWs) bands (ev): -10.8192 -10.8192 -10.7805 -10.7805 -9.9190 -9.9190 -9.8662 -9.8662 -9.8099 -9.8099 -9.7520 -9.7520 -3.9465 -3.9465 -3.9332 -3.9332 -1.8887 -1.8887 -1.8081 -1.8081 -1.3637 -1.3637 -1.3427 -1.3427 -0.6907 -0.6907 -0.5617 -0.5617 0.2784 0.2784 0.3793 0.3793 0.5215 0.5215 0.6692 0.6692 0.8591 0.8591 1.0876 1.0876 1.1922 1.1922 1.3309 1.3309 1.8438 1.8438 1.8711 1.8711 4.6627 4.6627 4.6947 4.6947 5.9054 5.9054 5.9558 5.9558 7.1238 7.1238 k = 0.5000 0.2887 0.3285 ( 9890 PWs) bands (ev): -10.8226 -10.8226 -10.7781 -10.7781 -9.9222 -9.9222 -9.8614 -9.8614 -9.8142 -9.8142 -9.7475 -9.7475 -3.9470 -3.9470 -3.9318 -3.9318 -1.8929 -1.8929 -1.8004 -1.8004 -1.3640 -1.3640 -1.3399 -1.3399 -0.7095 -0.7095 -0.5598 -0.5598 0.2730 0.2730 0.3849 0.3849 0.5122 0.5122 0.6627 0.6627 0.8646 0.8646 1.1051 1.1051 1.1803 1.1803 1.3364 1.3364 1.8460 1.8460 1.8758 1.8758 4.6661 4.6661 4.7005 4.7005 5.8954 5.8954 5.9515 5.9515 7.1109 7.1109 k = 0.5000 0.2887 0.3066 ( 9890 PWs) bands (ev): -10.8260 -10.8260 -10.7758 -10.7758 -9.9253 -9.9253 -9.8567 -9.8567 -9.8184 -9.8184 -9.7431 -9.7431 -3.9475 -3.9475 -3.9303 -3.9303 -1.8966 -1.8966 -1.7930 -1.7930 -1.3640 -1.3640 -1.3371 -1.3371 -0.7289 -0.7289 -0.5591 -0.5591 0.2689 0.2689 0.3889 0.3889 0.5043 0.5043 0.6532 0.6532 0.8736 0.8736 1.1155 1.1155 1.1745 1.1745 1.3414 1.3414 1.8489 1.8489 1.8806 1.8806 4.6704 4.6704 4.7062 4.7062 5.8852 5.8852 5.9460 5.9460 7.0984 7.0984 k = 0.5000 0.2887 0.2847 ( 9872 PWs) bands (ev): -10.8292 -10.8292 -10.7738 -10.7738 -9.9280 -9.9280 -9.8522 -9.8522 -9.8223 -9.8223 -9.7389 -9.7389 -3.9479 -3.9479 -3.9289 -3.9289 -1.8998 -1.8998 -1.7858 -1.7858 -1.3637 -1.3637 -1.3343 -1.3343 -0.7488 -0.7488 -0.5593 -0.5593 0.2662 0.2662 0.3911 0.3911 0.4976 0.4976 0.6430 0.6430 0.8836 0.8836 1.1150 1.1150 1.1789 1.1789 1.3458 1.3458 1.8525 1.8525 1.8854 1.8854 4.6755 4.6755 4.7118 4.7118 5.8749 5.8749 5.9393 5.9393 7.0866 7.0866 k = 0.5000 0.2887 0.2628 ( 9900 PWs) bands (ev): -10.8324 -10.8324 -10.7719 -10.7719 -9.9306 -9.9306 -9.8478 -9.8478 -9.8260 -9.8260 -9.7349 -9.7349 -3.9482 -3.9482 -3.9275 -3.9275 -1.9025 -1.9025 -1.7788 -1.7788 -1.3632 -1.3632 -1.3316 -1.3316 -0.7689 -0.7689 -0.5603 -0.5603 0.2649 0.2649 0.3913 0.3913 0.4918 0.4918 0.6338 0.6338 0.8931 0.8931 1.1065 1.1065 1.1908 1.1908 1.3498 1.3498 1.8568 1.8568 1.8902 1.8902 4.6812 4.6812 4.7170 4.7170 5.8646 5.8646 5.9316 5.9316 7.0755 7.0755 k = 0.5000 0.2887 0.2409 ( 9902 PWs) bands (ev): -10.8354 -10.8354 -10.7701 -10.7701 -9.9329 -9.9329 -9.8437 -9.8437 -9.8294 -9.8294 -9.7311 -9.7311 -3.9484 -3.9484 -3.9262 -3.9262 -1.9048 -1.9048 -1.7722 -1.7722 -1.3623 -1.3623 -1.3289 -1.3289 -0.7888 -0.7888 -0.5620 -0.5620 0.2651 0.2651 0.3895 0.3895 0.4862 0.4862 0.6268 0.6268 0.9008 0.9008 1.0953 1.0953 1.2055 1.2055 1.3535 1.3535 1.8614 1.8614 1.8949 1.8949 4.6875 4.6875 4.7218 4.7218 5.8546 5.8546 5.9232 5.9232 7.0651 7.0651 k = 0.5000 0.2887 0.2190 ( 9910 PWs) bands (ev): -10.8382 -10.8382 -10.7686 -10.7686 -9.9350 -9.9350 -9.8402 -9.8402 -9.8323 -9.8323 -9.7276 -9.7276 -3.9486 -3.9486 -3.9249 -3.9249 -1.9066 -1.9066 -1.7661 -1.7661 -1.3613 -1.3613 -1.3265 -1.3265 -0.8083 -0.8083 -0.5642 -0.5642 0.2667 0.2667 0.3860 0.3860 0.4803 0.4803 0.6226 0.6226 0.9060 0.9060 1.0838 1.0838 1.2208 1.2208 1.3570 1.3570 1.8664 1.8664 1.8995 1.8995 4.6940 4.6940 4.7263 4.7263 5.8448 5.8448 5.9143 5.9143 7.0557 7.0557 k = 0.5000 0.2887 0.1971 ( 9904 PWs) bands (ev): -10.8408 -10.8408 -10.7672 -10.7672 -9.9368 -9.9368 -9.8383 -9.8383 -9.8335 -9.8335 -9.7243 -9.7243 -3.9487 -3.9487 -3.9237 -3.9237 -1.9080 -1.9080 -1.7603 -1.7603 -1.3599 -1.3599 -1.3242 -1.3242 -0.8271 -0.8271 -0.5667 -0.5667 0.2696 0.2696 0.3813 0.3813 0.4736 0.4736 0.6217 0.6217 0.9083 0.9083 1.0730 1.0730 1.2359 1.2359 1.3602 1.3602 1.8715 1.8715 1.9041 1.9041 4.7008 4.7008 4.7303 4.7303 5.8355 5.8355 5.9050 5.9050 7.0472 7.0472 k = 0.5000 0.2887 0.1752 ( 9910 PWs) bands (ev): -10.8432 -10.8432 -10.7660 -10.7660 -9.9385 -9.9385 -9.8396 -9.8396 -9.8314 -9.8314 -9.7213 -9.7213 -3.9487 -3.9487 -3.9226 -3.9226 -1.9090 -1.9090 -1.7551 -1.7551 -1.3583 -1.3583 -1.3222 -1.3222 -0.8450 -0.8450 -0.5695 -0.5695 0.2737 0.2737 0.3758 0.3758 0.4660 0.4660 0.6236 0.6236 0.9077 0.9077 1.0634 1.0634 1.2504 1.2504 1.3631 1.3631 1.8766 1.8766 1.9084 1.9084 4.7074 4.7074 4.7338 4.7338 5.8268 5.8268 5.8958 5.8958 7.0396 7.0396 k = 0.5000 0.2887 0.1533 ( 9908 PWs) bands (ev): -10.8454 -10.8454 -10.7649 -10.7649 -9.9399 -9.9399 -9.8418 -9.8418 -9.8287 -9.8287 -9.7187 -9.7187 -3.9488 -3.9488 -3.9216 -3.9216 -1.9098 -1.9098 -1.7504 -1.7504 -1.3566 -1.3566 -1.3205 -1.3205 -0.8615 -0.8615 -0.5723 -0.5723 0.2789 0.2789 0.3699 0.3699 0.4576 0.4576 0.6280 0.6280 0.9046 0.9046 1.0551 1.0551 1.2640 1.2640 1.3657 1.3657 1.8815 1.8815 1.9124 1.9124 4.7139 4.7139 4.7368 4.7368 5.8188 5.8188 5.8867 5.8867 7.0330 7.0330 k = 0.5000 0.2887 0.1314 ( 9888 PWs) bands (ev): -10.8472 -10.8472 -10.7640 -10.7640 -9.9411 -9.9411 -9.8438 -9.8438 -9.8261 -9.8261 -9.7163 -9.7163 -3.9488 -3.9488 -3.9207 -3.9207 -1.9103 -1.9103 -1.7463 -1.7463 -1.3547 -1.3547 -1.3192 -1.3192 -0.8765 -0.8765 -0.5750 -0.5750 0.2851 0.2851 0.3638 0.3638 0.4486 0.4486 0.6341 0.6341 0.8995 0.8995 1.0481 1.0481 1.2766 1.2766 1.3679 1.3679 1.8861 1.8861 1.9162 1.9162 4.7199 4.7199 4.7393 4.7393 5.8117 5.8117 5.8782 5.8782 7.0273 7.0273 k = 0.5000 0.2887 0.1095 ( 9892 PWs) bands (ev): -10.8489 -10.8489 -10.7633 -10.7633 -9.9421 -9.9421 -9.8455 -9.8455 -9.8238 -9.8238 -9.7143 -9.7143 -3.9488 -3.9488 -3.9199 -3.9199 -1.9106 -1.9106 -1.7427 -1.7427 -1.3527 -1.3527 -1.3182 -1.3182 -0.8897 -0.8897 -0.5776 -0.5776 0.2921 0.2921 0.3579 0.3579 0.4395 0.4395 0.6411 0.6411 0.8929 0.8929 1.0425 1.0425 1.2878 1.2878 1.3696 1.3696 1.8902 1.8902 1.9195 1.9195 4.7254 4.7254 4.7413 4.7413 5.8055 5.8055 5.8705 5.8705 7.0226 7.0226 k = 0.5000 0.2887 0.0876 ( 9894 PWs) bands (ev): -10.8503 -10.8503 -10.7627 -10.7627 -9.9429 -9.9429 -9.8470 -9.8470 -9.8219 -9.8219 -9.7127 -9.7127 -3.9487 -3.9487 -3.9192 -3.9192 -1.9108 -1.9108 -1.7398 -1.7398 -1.3508 -1.3508 -1.3176 -1.3176 -0.9008 -0.9008 -0.5798 -0.5798 0.2996 0.2996 0.3522 0.3522 0.4306 0.4306 0.6485 0.6485 0.8858 0.8858 1.0381 1.0381 1.2974 1.2974 1.3710 1.3710 1.8937 1.8937 1.9223 1.9223 4.7303 4.7303 4.7428 4.7428 5.8003 5.8003 5.8638 5.8638 7.0189 7.0189 k = 0.5000 0.2887 0.0657 ( 9898 PWs) bands (ev): -10.8513 -10.8513 -10.7622 -10.7622 -9.9435 -9.9435 -9.8482 -9.8482 -9.8203 -9.8203 -9.7114 -9.7114 -3.9487 -3.9487 -3.9187 -3.9187 -1.9108 -1.9108 -1.7375 -1.7375 -1.3491 -1.3491 -1.3172 -1.3172 -0.9097 -0.9097 -0.5817 -0.5817 0.3074 0.3074 0.3467 0.3467 0.4227 0.4227 0.6553 0.6553 0.8790 0.8790 1.0347 1.0347 1.3052 1.3052 1.3719 1.3719 1.8965 1.8965 1.9246 1.9246 4.7344 4.7344 4.7437 4.7437 5.7961 5.7961 5.8583 5.8583 7.0160 7.0160 k = 0.5000 0.2887 0.0438 ( 9912 PWs) bands (ev): -10.8521 -10.8521 -10.7619 -10.7619 -9.9439 -9.9439 -9.8490 -9.8490 -9.8193 -9.8193 -9.7105 -9.7105 -3.9487 -3.9487 -3.9183 -3.9183 -1.9109 -1.9109 -1.7358 -1.7358 -1.3478 -1.3478 -1.3171 -1.3171 -0.9162 -0.9162 -0.5831 -0.5831 0.3151 0.3151 0.3413 0.3413 0.4162 0.4162 0.6609 0.6609 0.8733 0.8733 1.0324 1.0324 1.3110 1.3110 1.3725 1.3725 1.8986 1.8986 1.9263 1.9263 4.7376 4.7376 4.7441 4.7441 5.7931 5.7931 5.8543 5.8543 7.0140 7.0140 k = 0.5000 0.2887 0.0219 ( 9916 PWs) bands (ev): -10.8526 -10.8526 -10.7617 -10.7617 -9.9442 -9.9442 -9.8495 -9.8495 -9.8186 -9.8186 -9.7099 -9.7099 -3.9487 -3.9487 -3.9181 -3.9181 -1.9109 -1.9109 -1.7348 -1.7348 -1.3469 -1.3469 -1.3170 -1.3170 -0.9201 -0.9201 -0.5839 -0.5839 0.3226 0.3226 0.3356 0.3356 0.4118 0.4118 0.6646 0.6646 0.8696 0.8696 1.0310 1.0310 1.3146 1.3146 1.3728 1.3728 1.8998 1.8998 1.9274 1.9274 4.7399 4.7399 4.7441 4.7441 5.7913 5.7913 5.8518 5.8518 7.0129 7.0129 k = 0.5000 0.2887-0.0000 ( 9914 PWs) bands (ev): -10.8527 -10.8527 -10.7616 -10.7616 -9.9443 -9.9443 -9.8497 -9.8497 -9.8184 -9.8184 -9.7097 -9.7097 -3.9487 -3.9487 -3.9180 -3.9180 -1.9109 -1.9109 -1.7345 -1.7345 -1.3466 -1.3466 -1.3170 -1.3170 -0.9214 -0.9214 -0.5842 -0.5842 0.3293 0.3293 0.3296 0.3296 0.4103 0.4103 0.6659 0.6659 0.8682 0.8682 1.0306 1.0306 1.3158 1.3158 1.3729 1.3729 1.9003 1.9003 1.9277 1.9277 4.7408 4.7408 4.7439 4.7439 5.7907 5.7907 5.8509 5.8509 7.0125 7.0125 k = 0.3333 0.5774-0.0000 ( 9924 PWs) bands (ev): -10.7917 -10.7917 -10.7914 -10.7914 -9.9848 -9.9848 -9.8094 -9.8094 -9.8062 -9.8062 -9.7741 -9.7741 -3.8878 -3.8878 -3.8795 -3.8795 -1.8922 -1.8922 -1.6873 -1.6873 -1.4783 -1.4783 -1.3535 -1.3535 -0.7335 -0.7335 -0.7067 -0.7067 0.0324 0.0324 0.3846 0.3846 0.4441 0.4441 0.7738 0.7738 0.8434 0.8434 1.0550 1.0550 1.3008 1.3008 1.3920 1.3920 1.9748 1.9748 2.0119 2.0119 4.7637 4.7637 4.7647 4.7647 5.4920 5.4920 5.5212 5.5212 7.2544 7.2544 k = 0.3333 0.5774 0.0219 ( 9900 PWs) bands (ev): -10.7917 -10.7917 -10.7914 -10.7914 -9.9845 -9.9845 -9.8094 -9.8094 -9.8063 -9.8063 -9.7744 -9.7744 -3.8878 -3.8878 -3.8795 -3.8795 -1.8921 -1.8921 -1.6878 -1.6878 -1.4785 -1.4785 -1.3541 -1.3541 -0.7322 -0.7322 -0.7059 -0.7059 0.0335 0.0335 0.3851 0.3851 0.4442 0.4442 0.7721 0.7721 0.8453 0.8453 1.0541 1.0541 1.2992 1.2992 1.3924 1.3924 1.9744 1.9744 2.0117 2.0117 4.7633 4.7633 4.7642 4.7642 5.4931 5.4931 5.5223 5.5223 7.2551 7.2551 k = 0.3333 0.5774 0.0438 ( 9888 PWs) bands (ev): -10.7916 -10.7916 -10.7912 -10.7912 -9.9838 -9.9838 -9.8097 -9.8097 -9.8065 -9.8065 -9.7752 -9.7752 -3.8879 -3.8879 -3.8796 -3.8796 -1.8918 -1.8918 -1.6890 -1.6890 -1.4791 -1.4791 -1.3561 -1.3561 -0.7284 -0.7284 -0.7035 -0.7035 0.0367 0.0367 0.3865 0.3865 0.4442 0.4442 0.7676 0.7676 0.8503 0.8503 1.0514 1.0514 1.2947 1.2947 1.3934 1.3934 1.9733 1.9733 2.0108 2.0108 4.7619 4.7619 4.7628 4.7628 5.4961 5.4961 5.5254 5.5254 7.2572 7.2572 k = 0.3333 0.5774 0.0657 ( 9873 PWs) bands (ev): -10.7913 -10.7913 -10.7910 -10.7910 -9.9825 -9.9825 -9.8100 -9.8100 -9.8068 -9.8068 -9.7766 -9.7766 -3.8880 -3.8880 -3.8797 -3.8797 -1.8912 -1.8912 -1.6911 -1.6911 -1.4800 -1.4800 -1.3592 -1.3592 -0.7221 -0.7221 -0.6996 -0.6996 0.0420 0.0420 0.3889 0.3889 0.4443 0.4443 0.7612 0.7612 0.8576 0.8576 1.0469 1.0469 1.2875 1.2875 1.3947 1.3947 1.9716 1.9716 2.0094 2.0094 4.7597 4.7597 4.7606 4.7606 5.5009 5.5009 5.5305 5.5305 7.2607 7.2607 k = 0.3333 0.5774 0.0876 ( 9858 PWs) bands (ev): -10.7910 -10.7910 -10.7907 -10.7907 -9.9807 -9.9807 -9.8105 -9.8105 -9.8073 -9.8073 -9.7785 -9.7785 -3.8882 -3.8882 -3.8798 -3.8798 -1.8904 -1.8904 -1.6939 -1.6939 -1.4813 -1.4813 -1.3634 -1.3634 -0.7136 -0.7136 -0.6942 -0.6942 0.0492 0.0492 0.3924 0.3924 0.4444 0.4444 0.7541 0.7541 0.8663 0.8663 1.0407 1.0407 1.2779 1.2779 1.3960 1.3960 1.9692 1.9692 2.0075 2.0075 4.7567 4.7567 4.7576 4.7576 5.5076 5.5076 5.5374 5.5374 7.2656 7.2656 k = 0.3333 0.5774 0.1095 ( 9867 PWs) bands (ev): -10.7906 -10.7906 -10.7903 -10.7903 -9.9784 -9.9784 -9.8111 -9.8111 -9.8079 -9.8079 -9.7810 -9.7810 -3.8883 -3.8883 -3.8800 -3.8800 -1.8894 -1.8894 -1.6974 -1.6974 -1.4830 -1.4830 -1.3686 -1.3686 -0.7031 -0.7031 -0.6874 -0.6874 0.0582 0.0582 0.3969 0.3969 0.4443 0.4443 0.7467 0.7467 0.8761 0.8761 1.0326 1.0326 1.2664 1.2664 1.3967 1.3967 1.9662 1.9662 2.0050 2.0050 4.7532 4.7532 4.7540 4.7540 5.5157 5.5157 5.5459 5.5459 7.2719 7.2719 k = 0.3333 0.5774 0.1314 ( 9888 PWs) bands (ev): -10.7901 -10.7901 -10.7898 -10.7898 -9.9757 -9.9757 -9.8118 -9.8118 -9.8086 -9.8086 -9.7840 -9.7840 -3.8886 -3.8886 -3.8802 -3.8802 -1.8882 -1.8882 -1.7014 -1.7014 -1.4851 -1.4851 -1.3745 -1.3745 -0.6908 -0.6908 -0.6793 -0.6793 0.0688 0.0688 0.4025 0.4025 0.4439 0.4439 0.7399 0.7399 0.8866 0.8866 1.0227 1.0227 1.2532 1.2532 1.3967 1.3967 1.9626 1.9626 2.0020 2.0020 4.7493 4.7493 4.7499 4.7499 5.5252 5.5252 5.5557 5.5557 7.2797 7.2797 k = 0.3333 0.5774 0.1533 ( 9873 PWs) bands (ev): -10.7896 -10.7896 -10.7893 -10.7893 -9.9724 -9.9724 -9.8126 -9.8126 -9.8094 -9.8094 -9.7875 -9.7875 -3.8888 -3.8888 -3.8805 -3.8805 -1.8868 -1.8868 -1.7058 -1.7058 -1.4875 -1.4875 -1.3809 -1.3809 -0.6770 -0.6770 -0.6702 -0.6702 0.0809 0.0809 0.4093 0.4093 0.4431 0.4431 0.7339 0.7339 0.8977 0.8977 1.0111 1.0111 1.2385 1.2385 1.3957 1.3957 1.9586 1.9586 1.9984 1.9984 4.7451 4.7451 4.7456 4.7456 5.5357 5.5357 5.5666 5.5666 7.2889 7.2889 k = 0.3333 0.5774 0.1752 ( 9882 PWs) bands (ev): -10.7890 -10.7890 -10.7887 -10.7887 -9.9687 -9.9687 -9.8135 -9.8135 -9.8103 -9.8103 -9.7915 -9.7915 -3.8891 -3.8891 -3.8807 -3.8807 -1.8852 -1.8852 -1.7105 -1.7105 -1.4903 -1.4903 -1.3878 -1.3878 -0.6622 -0.6622 -0.6602 -0.6602 0.0942 0.0942 0.4173 0.4173 0.4417 0.4417 0.7293 0.7293 0.9095 0.9095 0.9977 0.9977 1.2225 1.2225 1.3935 1.3935 1.9542 1.9542 1.9943 1.9943 4.7408 4.7408 4.7412 4.7412 5.5469 5.5469 5.5784 5.5784 7.2996 7.2996 k = 0.3333 0.5774 0.1971 ( 9888 PWs) bands (ev): -10.7884 -10.7884 -10.7880 -10.7880 -9.9646 -9.9646 -9.8144 -9.8144 -9.8112 -9.8112 -9.7959 -9.7959 -3.8894 -3.8894 -3.8810 -3.8810 -1.8835 -1.8835 -1.7155 -1.7155 -1.4934 -1.4934 -1.3949 -1.3949 -0.6494 -0.6494 -0.6466 -0.6466 0.1085 0.1085 0.4266 0.4266 0.4396 0.4396 0.7264 0.7264 0.9220 0.9220 0.9827 0.9827 1.2054 1.2054 1.3898 1.3898 1.9495 1.9495 1.9898 1.9898 4.7365 4.7365 4.7369 4.7369 5.5586 5.5586 5.5906 5.5906 7.3117 7.3117 k = 0.3333 0.5774 0.2190 ( 9891 PWs) bands (ev): -10.7877 -10.7877 -10.7874 -10.7874 -9.9600 -9.9600 -9.8154 -9.8154 -9.8122 -9.8122 -9.8008 -9.8008 -3.8897 -3.8897 -3.8813 -3.8813 -1.8817 -1.8817 -1.7206 -1.7206 -1.4967 -1.4967 -1.4021 -1.4021 -0.6381 -0.6381 -0.6305 -0.6305 0.1235 0.1235 0.4364 0.4364 0.4372 0.4372 0.7254 0.7254 0.9350 0.9350 0.9659 0.9659 1.1874 1.1874 1.3847 1.3847 1.9446 1.9446 1.9849 1.9849 4.7324 4.7324 4.7327 4.7327 5.5705 5.5705 5.6031 5.6031 7.3252 7.3252 k = 0.3333 0.5774 0.2409 ( 9909 PWs) bands (ev): -10.7870 -10.7870 -10.7867 -10.7867 -9.9550 -9.9550 -9.8164 -9.8164 -9.8132 -9.8132 -9.8061 -9.8061 -3.8900 -3.8900 -3.8816 -3.8816 -1.8798 -1.8798 -1.7256 -1.7256 -1.5002 -1.5002 -1.4091 -1.4091 -0.6265 -0.6265 -0.6144 -0.6144 0.1391 0.1391 0.4322 0.4322 0.4493 0.4493 0.7267 0.7267 0.9475 0.9475 0.9487 0.9487 1.1687 1.1687 1.3779 1.3779 1.9396 1.9396 1.9796 1.9796 4.7287 4.7287 4.7288 4.7288 5.5824 5.5824 5.6155 5.6155 7.3402 7.3402 k = 0.3333 0.5774 0.2628 ( 9888 PWs) bands (ev): -10.7863 -10.7863 -10.7860 -10.7860 -9.9497 -9.9497 -9.8174 -9.8174 -9.8142 -9.8142 -9.8117 -9.8117 -3.8903 -3.8903 -3.8819 -3.8819 -1.8778 -1.8778 -1.7306 -1.7306 -1.5037 -1.5037 -1.4160 -1.4160 -0.6149 -0.6149 -0.5984 -0.5984 0.1551 0.1551 0.4268 0.4268 0.4628 0.4628 0.7303 0.7303 0.9276 0.9276 0.9628 0.9628 1.1497 1.1497 1.3695 1.3695 1.9346 1.9346 1.9742 1.9742 4.7252 4.7252 4.7253 4.7253 5.5939 5.5939 5.6276 5.6276 7.3566 7.3566 k = 0.3333 0.5774 0.2847 ( 9906 PWs) bands (ev): -10.7857 -10.7857 -10.7854 -10.7854 -9.9440 -9.9440 -9.8185 -9.8185 -9.8176 -9.8176 -9.8151 -9.8151 -3.8906 -3.8906 -3.8822 -3.8822 -1.8758 -1.8758 -1.7353 -1.7353 -1.5074 -1.5074 -1.4225 -1.4225 -0.6035 -0.6035 -0.5829 -0.5829 0.1712 0.1712 0.4202 0.4202 0.4779 0.4779 0.7363 0.7363 0.9063 0.9063 0.9771 0.9771 1.1309 1.1309 1.3593 1.3593 1.9297 1.9297 1.9686 1.9686 4.7221 4.7221 4.7222 4.7222 5.6049 5.6049 5.6392 5.6392 7.3743 7.3743 k = 0.3333 0.5774 0.3066 ( 9906 PWs) bands (ev): -10.7851 -10.7851 -10.7848 -10.7848 -9.9380 -9.9380 -9.8241 -9.8241 -9.8193 -9.8193 -9.8161 -9.8161 -3.8909 -3.8909 -3.8825 -3.8825 -1.8738 -1.8738 -1.7398 -1.7398 -1.5109 -1.5109 -1.4285 -1.4285 -0.5926 -0.5926 -0.5683 -0.5683 0.1874 0.1874 0.4124 0.4124 0.4944 0.4944 0.7445 0.7445 0.8836 0.8836 0.9906 0.9906 1.1134 1.1134 1.3473 1.3473 1.9250 1.9250 1.9632 1.9632 4.7194 4.7194 4.7196 4.7196 5.6152 5.6152 5.6500 5.6500 7.3933 7.3933 k = 0.3333 0.5774 0.3285 ( 9903 PWs) bands (ev): -10.7845 -10.7845 -10.7842 -10.7842 -9.9316 -9.9316 -9.8307 -9.8307 -9.8202 -9.8202 -9.8170 -9.8170 -3.8911 -3.8911 -3.8827 -3.8827 -1.8719 -1.8719 -1.7439 -1.7439 -1.5143 -1.5143 -1.4340 -1.4340 -0.5823 -0.5823 -0.5547 -0.5547 0.2035 0.2035 0.4035 0.4035 0.5125 0.5125 0.7548 0.7548 0.8598 0.8598 1.0014 1.0014 1.0994 1.0994 1.3336 1.3336 1.9207 1.9207 1.9579 1.9579 4.7172 4.7172 4.7174 4.7174 5.6246 5.6246 5.6600 5.6600 7.4134 7.4134 k = 0.3333 0.5774 0.3504 ( 9897 PWs) bands (ev): -10.7839 -10.7839 -10.7836 -10.7836 -9.9250 -9.9250 -9.8375 -9.8375 -9.8210 -9.8210 -9.8178 -9.8178 -3.8914 -3.8914 -3.8830 -3.8830 -1.8701 -1.8701 -1.7476 -1.7476 -1.5175 -1.5175 -1.4390 -1.4390 -0.5729 -0.5729 -0.5424 -0.5424 0.2194 0.2194 0.3938 0.3938 0.5321 0.5321 0.7668 0.7668 0.8350 0.8350 1.0057 1.0057 1.0928 1.0928 1.3182 1.3182 1.9167 1.9167 1.9529 1.9529 4.7153 4.7153 4.7156 4.7156 5.6330 5.6330 5.6688 5.6688 7.4344 7.4344 k = 0.3333 0.5774 0.3723 ( 9909 PWs) bands (ev): -10.7834 -10.7834 -10.7831 -10.7831 -9.9182 -9.9182 -9.8446 -9.8446 -9.8217 -9.8217 -9.8185 -9.8185 -3.8916 -3.8916 -3.8832 -3.8832 -1.8685 -1.8685 -1.7509 -1.7509 -1.5203 -1.5203 -1.4433 -1.4433 -0.5646 -0.5646 -0.5317 -0.5317 0.2350 0.2350 0.3832 0.3832 0.5531 0.5531 0.7802 0.7802 0.8093 0.8093 1.0006 1.0006 1.0969 1.0969 1.3014 1.3014 1.9132 1.9132 1.9485 1.9485 4.7138 4.7138 4.7142 4.7142 5.6402 5.6402 5.6765 5.6765 7.4560 7.4560 k = 0.3333 0.5774 0.3942 ( 9885 PWs) bands (ev): -10.7830 -10.7830 -10.7827 -10.7827 -9.9112 -9.9112 -9.8518 -9.8518 -9.8223 -9.8223 -9.8191 -9.8191 -3.8917 -3.8917 -3.8833 -3.8833 -1.8671 -1.8671 -1.7536 -1.7536 -1.5227 -1.5227 -1.4468 -1.4468 -0.5576 -0.5576 -0.5226 -0.5226 0.2501 0.2501 0.3721 0.3721 0.5754 0.5754 0.7830 0.7830 0.7945 0.7945 0.9882 0.9882 1.1095 1.1095 1.2832 1.2832 1.9102 1.9102 1.9447 1.9447 4.7127 4.7127 4.7131 4.7131 5.6463 5.6463 5.6829 5.6829 7.4779 7.4779 k = 0.3333 0.5774 0.4161 ( 9885 PWs) bands (ev): -10.7827 -10.7827 -10.7824 -10.7824 -9.9040 -9.9040 -9.8591 -9.8591 -9.8228 -9.8228 -9.8196 -9.8196 -3.8919 -3.8919 -3.8835 -3.8835 -1.8660 -1.8660 -1.7558 -1.7558 -1.5247 -1.5247 -1.4496 -1.4496 -0.5519 -0.5519 -0.5154 -0.5154 0.2645 0.2645 0.3608 0.3608 0.5989 0.5989 0.7563 0.7563 0.8089 0.8089 0.9730 0.9730 1.1267 1.1267 1.2641 1.2641 1.9079 1.9079 1.9415 1.9415 4.7119 4.7119 4.7123 4.7123 5.6510 5.6510 5.6879 5.6879 7.4995 7.4995 k = 0.3333 0.5774 0.4380 ( 9900 PWs) bands (ev): -10.7825 -10.7825 -10.7822 -10.7822 -9.8967 -9.8967 -9.8666 -9.8666 -9.8232 -9.8232 -9.8199 -9.8199 -3.8920 -3.8920 -3.8836 -3.8836 -1.8651 -1.8651 -1.7573 -1.7573 -1.5262 -1.5262 -1.4517 -1.4517 -0.5478 -0.5478 -0.5102 -0.5102 0.2776 0.2776 0.3498 0.3498 0.6234 0.6234 0.7294 0.7294 0.8221 0.8221 0.9583 0.9583 1.1455 1.1455 1.2447 1.2447 1.9061 1.9061 1.9393 1.9393 4.7113 4.7113 4.7118 4.7118 5.6544 5.6544 5.6916 5.6916 7.5198 7.5198 k = 0.3333 0.5774 0.4599 ( 9903 PWs) bands (ev): -10.7823 -10.7823 -10.7820 -10.7820 -9.8893 -9.8893 -9.8740 -9.8740 -9.8234 -9.8234 -9.8201 -9.8201 -3.8920 -3.8920 -3.8836 -3.8836 -1.8646 -1.8646 -1.7583 -1.7583 -1.5271 -1.5271 -1.4529 -1.4529 -0.5453 -0.5453 -0.5070 -0.5070 0.2881 0.2881 0.3406 0.3406 0.6486 0.6486 0.7028 0.7028 0.8321 0.8321 0.9472 0.9472 1.1633 1.1633 1.2269 1.2269 1.9051 1.9051 1.9378 1.9378 4.7110 4.7110 4.7115 4.7115 5.6565 5.6565 5.6938 5.6938 7.5364 7.5364 k = 0.3333 0.5774 0.4818 ( 9876 PWs) bands (ev): -10.7823 -10.7823 -10.7820 -10.7820 -9.8830 -9.8830 -9.8803 -9.8803 -9.8235 -9.8235 -9.8202 -9.8202 -3.8920 -3.8920 -3.8836 -3.8836 -1.8644 -1.8644 -1.7586 -1.7586 -1.5274 -1.5274 -1.4533 -1.4533 -0.5445 -0.5445 -0.5060 -0.5060 0.2926 0.2926 0.3365 0.3365 0.6695 0.6695 0.6814 0.6814 0.8360 0.8360 0.9430 0.9430 1.1724 1.1724 1.2178 1.2178 1.9047 1.9047 1.9374 1.9374 4.7109 4.7109 4.7114 4.7114 5.6572 5.6572 5.6945 5.6945 7.5436 7.5436 Writing output data file BI3.save init_run : 0.40s CPU 0.54s WALL ( 1 calls) electrons : 350.19s CPU 353.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 350.18s CPU 353.32s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.09s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 217 calls) cegterg : 330.06s CPU 332.73s WALL ( 485 calls) Called by sum_band: Called by *egterg: h_psi : 178.55s CPU 180.70s WALL ( 7555 calls) s_psi : 7.98s CPU 7.95s WALL ( 7555 calls) g_psi : 0.25s CPU 0.24s WALL ( 6853 calls) cdiaghg : 131.43s CPU 132.11s WALL ( 7070 calls) cegterg:over : 11.81s CPU 11.95s WALL ( 6853 calls) cegterg:upda : 8.80s CPU 8.61s WALL ( 6853 calls) cegterg:last : 3.80s CPU 3.73s WALL ( 919 calls) cdiaghg:chol : 4.24s CPU 4.55s WALL ( 7070 calls) cdiaghg:inve : 2.70s CPU 2.72s WALL ( 7070 calls) cdiaghg:para : 8.02s CPU 8.22s WALL ( 14140 calls) Called by h_psi: h_psi:vloc : 158.66s CPU 160.99s WALL ( 7555 calls) h_psi:vnl : 19.62s CPU 19.46s WALL ( 7555 calls) add_vuspsi : 10.16s CPU 9.93s WALL ( 7555 calls) General routines calbec : 9.41s CPU 9.50s WALL ( 7555 calls) fft : 0.03s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 152.25s CPU 154.65s WALL ( 667412 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.14s CPU 0.19s WALL ( 434 calls) Parallel routines fft_scatter : 112.54s CPU 114.15s WALL ( 667435 calls) PWSCF : 6m29.32s CPU 6m45.55s WALL This run was terminated on: 23:44:57 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=