Program PWSCF v.5.1.1 starts on 31Jul2015 at 6:28: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 43 12 4283 1637 244 Max 82 44 13 4288 1664 249 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: /home/autes/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: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 the symmetry operations in each class: E 1 C2 2 C6 3 C6^5 4 C3 5 C3^2 6 i 7 s_h 8 S3^5 9 S3 10 S6^5 11 S6 12 -E -1 -C2 -2 -C6 -3 -C6^5 -4 -C3 -5 -C3^2 -6 -i -7 -s_h -8 -S3^5 -9 -S3 -10 -S6^5 -11 -S6 -12 Cartesian axes number of k points= 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 0.4545454), 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 0.4545454), 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 0.38 Mb ( 426, 58) NL pseudopotentials 0.75 Mb ( 213, 232) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4283) G-vector shells 0.01 Mb ( 1954) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.51 Mb ( 426, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) 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: 2 eigenvalues not converged total cpu time spent up to now is 47.2 secs Computing kpt #: 2 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 55.0 secs Computing kpt #: 3 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 62.5 secs Computing kpt #: 4 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 70.2 secs Computing kpt #: 5 total cpu time spent up to now is 76.7 secs Computing kpt #: 6 total cpu time spent up to now is 83.1 secs Computing kpt #: 7 total cpu time spent up to now is 88.1 secs Computing kpt #: 8 total cpu time spent up to now is 93.7 secs Computing kpt #: 9 total cpu time spent up to now is 98.6 secs Computing kpt #: 10 total cpu time spent up to now is 103.3 secs Computing kpt #: 11 total cpu time spent up to now is 108.7 secs Computing kpt #: 12 total cpu time spent up to now is 113.4 secs Computing kpt #: 13 total cpu time spent up to now is 118.3 secs Computing kpt #: 14 total cpu time spent up to now is 124.9 secs Computing kpt #: 15 total cpu time spent up to now is 129.8 secs Computing kpt #: 16 total cpu time spent up to now is 134.8 secs Computing kpt #: 17 total cpu time spent up to now is 139.6 secs Computing kpt #: 18 total cpu time spent up to now is 144.4 secs Computing kpt #: 19 total cpu time spent up to now is 148.9 secs Computing kpt #: 20 total cpu time spent up to now is 153.7 secs Computing kpt #: 21 total cpu time spent up to now is 158.3 secs Computing kpt #: 22 total cpu time spent up to now is 163.0 secs Computing kpt #: 23 total cpu time spent up to now is 167.6 secs Computing kpt #: 24 total cpu time spent up to now is 172.4 secs Computing kpt #: 25 total cpu time spent up to now is 177.0 secs Computing kpt #: 26 total cpu time spent up to now is 181.6 secs Computing kpt #: 27 total cpu time spent up to now is 186.1 secs Computing kpt #: 28 total cpu time spent up to now is 190.6 secs Computing kpt #: 29 total cpu time spent up to now is 195.2 secs Computing kpt #: 30 total cpu time spent up to now is 199.8 secs Computing kpt #: 31 total cpu time spent up to now is 204.3 secs Computing kpt #: 32 total cpu time spent up to now is 208.9 secs Computing kpt #: 33 total cpu time spent up to now is 213.5 secs Computing kpt #: 34 total cpu time spent up to now is 218.0 secs Computing kpt #: 35 total cpu time spent up to now is 222.6 secs Computing kpt #: 36 total cpu time spent up to now is 227.5 secs Computing kpt #: 37 total cpu time spent up to now is 231.9 secs Computing kpt #: 38 total cpu time spent up to now is 236.6 secs Computing kpt #: 39 total cpu time spent up to now is 241.2 secs Computing kpt #: 40 total cpu time spent up to now is 246.0 secs Computing kpt #: 41 total cpu time spent up to now is 250.7 secs Computing kpt #: 42 total cpu time spent up to now is 255.4 secs Computing kpt #: 43 total cpu time spent up to now is 260.0 secs Computing kpt #: 44 total cpu time spent up to now is 264.7 secs Computing kpt #: 45 total cpu time spent up to now is 269.4 secs Computing kpt #: 46 total cpu time spent up to now is 274.0 secs Computing kpt #: 47 total cpu time spent up to now is 278.7 secs Computing kpt #: 48 total cpu time spent up to now is 283.4 secs Computing kpt #: 49 total cpu time spent up to now is 288.1 secs Computing kpt #: 50 total cpu time spent up to now is 292.9 secs Computing kpt #: 51 total cpu time spent up to now is 297.8 secs Computing kpt #: 52 total cpu time spent up to now is 302.3 secs Computing kpt #: 53 total cpu time spent up to now is 306.9 secs Computing kpt #: 54 total cpu time spent up to now is 311.5 secs Computing kpt #: 55 total cpu time spent up to now is 316.3 secs Computing kpt #: 56 total cpu time spent up to now is 320.9 secs Computing kpt #: 57 total cpu time spent up to now is 325.5 secs Computing kpt #: 58 total cpu time spent up to now is 330.2 secs Computing kpt #: 59 total cpu time spent up to now is 335.0 secs Computing kpt #: 60 total cpu time spent up to now is 339.8 secs Computing kpt #: 61 total cpu time spent up to now is 344.6 secs Computing kpt #: 62 total cpu time spent up to now is 349.3 secs Computing kpt #: 63 total cpu time spent up to now is 354.0 secs Computing kpt #: 64 total cpu time spent up to now is 358.8 secs Computing kpt #: 65 total cpu time spent up to now is 363.7 secs Computing kpt #: 66 total cpu time spent up to now is 368.6 secs Computing kpt #: 67 total cpu time spent up to now is 373.4 secs Computing kpt #: 68 total cpu time spent up to now is 378.2 secs Computing kpt #: 69 total cpu time spent up to now is 384.3 secs Computing kpt #: 70 total cpu time spent up to now is 390.5 secs Computing kpt #: 71 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 398.1 secs Computing kpt #: 72 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 405.7 secs Computing kpt #: 73 total cpu time spent up to now is 411.4 secs Computing kpt #: 74 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 418.9 secs Computing kpt #: 75 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 426.4 secs Computing kpt #: 76 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 433.8 secs Computing kpt #: 77 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 441.6 secs Computing kpt #: 78 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 449.0 secs Computing kpt #: 79 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 456.6 secs Computing kpt #: 80 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 464.3 secs Computing kpt #: 81 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 472.3 secs Computing kpt #: 82 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 479.7 secs Computing kpt #: 83 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 487.3 secs Computing kpt #: 84 total cpu time spent up to now is 494.3 secs Computing kpt #: 85 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 501.8 secs Computing kpt #: 86 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 509.3 secs Computing kpt #: 87 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 516.8 secs Computing kpt #: 88 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 524.2 secs Computing kpt #: 89 total cpu time spent up to now is 529.9 secs Computing kpt #: 90 total cpu time spent up to now is 536.7 secs Computing kpt #: 91 total cpu time spent up to now is 542.1 secs Computing kpt #: 92 total cpu time spent up to now is 548.2 secs Computing kpt #: 93 total cpu time spent up to now is 554.8 secs Computing kpt #: 94 total cpu time spent up to now is 561.2 secs Computing kpt #: 95 total cpu time spent up to now is 566.7 secs Computing kpt #: 96 total cpu time spent up to now is 573.5 secs Computing kpt #: 97 total cpu time spent up to now is 578.4 secs Computing kpt #: 98 total cpu time spent up to now is 583.0 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 590.9 secs Computing kpt #: 100 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 598.6 secs Computing kpt #: 101 total cpu time spent up to now is 605.0 secs Computing kpt #: 102 total cpu time spent up to now is 610.7 secs Computing kpt #: 103 total cpu time spent up to now is 615.6 secs Computing kpt #: 104 total cpu time spent up to now is 620.8 secs Computing kpt #: 105 total cpu time spent up to now is 626.4 secs Computing kpt #: 106 total cpu time spent up to now is 631.3 secs Computing kpt #: 107 total cpu time spent up to now is 636.3 secs Computing kpt #: 108 total cpu time spent up to now is 641.8 secs Computing kpt #: 109 total cpu time spent up to now is 647.0 secs Computing kpt #: 110 total cpu time spent up to now is 652.0 secs Computing kpt #: 111 total cpu time spent up to now is 657.0 secs Computing kpt #: 112 total cpu time spent up to now is 661.9 secs Computing kpt #: 113 total cpu time spent up to now is 666.9 secs Computing kpt #: 114 total cpu time spent up to now is 671.7 secs Computing kpt #: 115 total cpu time spent up to now is 676.6 secs Computing kpt #: 116 total cpu time spent up to now is 681.5 secs Computing kpt #: 117 total cpu time spent up to now is 686.4 secs Computing kpt #: 118 total cpu time spent up to now is 691.4 secs Computing kpt #: 119 total cpu time spent up to now is 696.4 secs Computing kpt #: 120 total cpu time spent up to now is 701.3 secs Computing kpt #: 121 total cpu time spent up to now is 706.2 secs Computing kpt #: 122 total cpu time spent up to now is 711.0 secs Computing kpt #: 123 total cpu time spent up to now is 715.7 secs Computing kpt #: 124 total cpu time spent up to now is 719.5 secs Computing kpt #: 125 total cpu time spent up to now is 723.3 secs Computing kpt #: 126 total cpu time spent up to now is 728.3 secs Computing kpt #: 127 total cpu time spent up to now is 735.7 secs Computing kpt #: 128 total cpu time spent up to now is 740.7 secs Computing kpt #: 129 total cpu time spent up to now is 745.8 secs Computing kpt #: 130 total cpu time spent up to now is 752.9 secs Computing kpt #: 131 total cpu time spent up to now is 757.9 secs Computing kpt #: 132 total cpu time spent up to now is 762.8 secs Computing kpt #: 133 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 770.4 secs Computing kpt #: 134 total cpu time spent up to now is 776.7 secs Computing kpt #: 135 total cpu time spent up to now is 783.1 secs Computing kpt #: 136 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 790.5 secs Computing kpt #: 137 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 798.1 secs Computing kpt #: 138 total cpu time spent up to now is 805.2 secs Computing kpt #: 139 total cpu time spent up to now is 811.8 secs Computing kpt #: 140 total cpu time spent up to now is 818.1 secs Computing kpt #: 141 total cpu time spent up to now is 824.5 secs Computing kpt #: 142 total cpu time spent up to now is 830.9 secs Computing kpt #: 143 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 838.5 secs Computing kpt #: 144 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 846.0 secs Computing kpt #: 145 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 853.5 secs Computing kpt #: 146 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 861.0 secs Computing kpt #: 147 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 868.9 secs Computing kpt #: 148 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 876.4 secs Computing kpt #: 149 total cpu time spent up to now is 883.5 secs Computing kpt #: 150 total cpu time spent up to now is 890.1 secs Computing kpt #: 151 total cpu time spent up to now is 895.5 secs Computing kpt #: 152 total cpu time spent up to now is 900.9 secs Computing kpt #: 153 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 908.4 secs Computing kpt #: 154 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 916.1 secs Computing kpt #: 155 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 923.7 secs Computing kpt #: 156 total cpu time spent up to now is 931.0 secs Computing kpt #: 157 total cpu time spent up to now is 938.7 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 946.4 secs Computing kpt #: 159 total cpu time spent up to now is 953.1 secs Computing kpt #: 160 total cpu time spent up to now is 958.8 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 966.5 secs Computing kpt #: 162 total cpu time spent up to now is 972.2 secs Computing kpt #: 163 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 979.8 secs Computing kpt #: 164 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 987.4 secs Computing kpt #: 165 total cpu time spent up to now is 993.2 secs Computing kpt #: 166 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1000.9 secs Computing kpt #: 167 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1008.7 secs Computing kpt #: 168 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1016.5 secs Computing kpt #: 169 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1024.4 secs Computing kpt #: 170 total cpu time spent up to now is 1029.7 secs Computing kpt #: 171 total cpu time spent up to now is 1034.4 secs Computing kpt #: 172 total cpu time spent up to now is 1038.1 secs Computing kpt #: 173 total cpu time spent up to now is 1043.0 secs Computing kpt #: 174 total cpu time spent up to now is 1047.9 secs Computing kpt #: 175 total cpu time spent up to now is 1052.6 secs Computing kpt #: 176 total cpu time spent up to now is 1057.4 secs Computing kpt #: 177 total cpu time spent up to now is 1062.1 secs Computing kpt #: 178 total cpu time spent up to now is 1066.7 secs Computing kpt #: 179 total cpu time spent up to now is 1071.3 secs Computing kpt #: 180 total cpu time spent up to now is 1076.1 secs Computing kpt #: 181 total cpu time spent up to now is 1080.7 secs Computing kpt #: 182 total cpu time spent up to now is 1085.2 secs Computing kpt #: 183 total cpu time spent up to now is 1089.9 secs Computing kpt #: 184 total cpu time spent up to now is 1094.4 secs Computing kpt #: 185 total cpu time spent up to now is 1099.0 secs Computing kpt #: 186 total cpu time spent up to now is 1103.5 secs Computing kpt #: 187 total cpu time spent up to now is 1108.2 secs Computing kpt #: 188 total cpu time spent up to now is 1112.8 secs Computing kpt #: 189 total cpu time spent up to now is 1117.4 secs Computing kpt #: 190 total cpu time spent up to now is 1121.9 secs Computing kpt #: 191 total cpu time spent up to now is 1126.5 secs Computing kpt #: 192 total cpu time spent up to now is 1131.1 secs Computing kpt #: 193 total cpu time spent up to now is 1135.9 secs Computing kpt #: 194 total cpu time spent up to now is 1140.3 secs Computing kpt #: 195 total cpu time spent up to now is 1145.0 secs Computing kpt #: 196 total cpu time spent up to now is 1149.4 secs Computing kpt #: 197 total cpu time spent up to now is 1154.0 secs Computing kpt #: 198 total cpu time spent up to now is 1158.5 secs Computing kpt #: 199 total cpu time spent up to now is 1163.0 secs Computing kpt #: 200 total cpu time spent up to now is 1167.7 secs Computing kpt #: 201 total cpu time spent up to now is 1172.4 secs Computing kpt #: 202 total cpu time spent up to now is 1177.0 secs Computing kpt #: 203 total cpu time spent up to now is 1181.8 secs Computing kpt #: 204 total cpu time spent up to now is 1186.7 secs Computing kpt #: 205 total cpu time spent up to now is 1191.5 secs Computing kpt #: 206 total cpu time spent up to now is 1196.3 secs Computing kpt #: 207 total cpu time spent up to now is 1201.0 secs Computing kpt #: 208 total cpu time spent up to now is 1205.9 secs Computing kpt #: 209 total cpu time spent up to now is 1211.1 secs Computing kpt #: 210 total cpu time spent up to now is 1215.9 secs Computing kpt #: 211 total cpu time spent up to now is 1221.0 secs Computing kpt #: 212 total cpu time spent up to now is 1226.4 secs Computing kpt #: 213 total cpu time spent up to now is 1232.0 secs Computing kpt #: 214 total cpu time spent up to now is 1237.7 secs Computing kpt #: 215 total cpu time spent up to now is 1244.1 secs Computing kpt #: 216 total cpu time spent up to now is 1250.7 secs Computing kpt #: 217 total cpu time spent up to now is 1257.0 secs ethr = 2.08E-11, avg # of iterations = 70.0 total cpu time spent up to now is 1257.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -11.0551 -11.0551 -10.7656 -10.7656 -9.7504 -9.7504 -9.7471 -9.7471 -9.7296 -9.7296 -9.7275 -9.7275 -4.1762 -4.1762 -4.1425 -4.1425 -1.9756 -1.9756 -1.8723 -1.8723 -1.5622 -1.5622 -1.5404 -1.5404 -1.3334 -1.3334 0.2560 0.2560 0.4145 0.4145 0.5947 0.5947 0.9146 0.9146 0.9738 0.9738 1.0457 1.0457 1.0934 1.0934 1.2579 1.2579 1.3755 1.3755 1.6736 1.6736 1.9071 1.9071 4.4666 4.4666 4.5381 4.5381 6.0339 6.0339 6.2682 6.2682 7.2334 7.2336 k = 0.0192 0.0111-0.0000 ( 9861 PWs) bands (ev): -11.0546 -11.0546 -10.7654 -10.7654 -9.7515 -9.7515 -9.7484 -9.7484 -9.7290 -9.7290 -9.7270 -9.7270 -4.1754 -4.1754 -4.1418 -4.1418 -1.9751 -1.9751 -1.8720 -1.8720 -1.5615 -1.5615 -1.5399 -1.5399 -1.3327 -1.3327 0.2516 0.2516 0.4182 0.4182 0.5941 0.5941 0.9144 0.9144 0.9686 0.9686 1.0433 1.0433 1.0976 1.0976 1.2605 1.2605 1.3754 1.3754 1.6711 1.6711 1.9040 1.9040 4.4676 4.4676 4.5388 4.5388 6.0376 6.0376 6.2693 6.2693 7.2329 7.2329 k = 0.0385 0.0222-0.0000 ( 9849 PWs) bands (ev): -11.0530 -11.0530 -10.7648 -10.7648 -9.7546 -9.7546 -9.7518 -9.7518 -9.7278 -9.7278 -9.7255 -9.7255 -4.1731 -4.1731 -4.1397 -4.1397 -1.9738 -1.9738 -1.8709 -1.8709 -1.5594 -1.5594 -1.5384 -1.5384 -1.3305 -1.3305 0.2392 0.2392 0.4282 0.4282 0.5925 0.5925 0.9135 0.9135 0.9549 0.9549 1.0364 1.0364 1.1083 1.1083 1.2679 1.2679 1.3753 1.3753 1.6640 1.6640 1.8950 1.8950 4.4707 4.4707 4.5409 4.5409 6.0485 6.0485 6.2723 6.2723 7.2293 7.2293 k = 0.0577 0.0333-0.0000 ( 9842 PWs) bands (ev): -11.0505 -11.0505 -10.7639 -10.7639 -9.7595 -9.7595 -9.7562 -9.7562 -9.7270 -9.7270 -9.7233 -9.7233 -4.1692 -4.1692 -4.1362 -4.1362 -1.9717 -1.9717 -1.8692 -1.8692 -1.5559 -1.5559 -1.5357 -1.5357 -1.3268 -1.3268 0.2208 0.2208 0.4425 0.4425 0.5897 0.5897 0.9114 0.9114 0.9367 0.9367 1.0264 1.0264 1.1214 1.1214 1.2789 1.2789 1.3756 1.3756 1.6528 1.6528 1.8806 1.8806 4.4757 4.4757 4.5444 4.5444 6.0656 6.0656 6.2763 6.2763 7.2229 7.2229 k = 0.0769 0.0444-0.0000 ( 9842 PWs) bands (ev): -11.0470 -11.0470 -10.7627 -10.7627 -9.7659 -9.7659 -9.7610 -9.7610 -9.7269 -9.7269 -9.7208 -9.7208 -4.1638 -4.1638 -4.1313 -4.1313 -1.9688 -1.9688 -1.8669 -1.8669 -1.5510 -1.5510 -1.5319 -1.5319 -1.3215 -1.3215 0.1979 0.1979 0.4590 0.4590 0.5860 0.5860 0.9056 0.9056 0.9183 0.9183 1.0148 1.0148 1.1338 1.1338 1.2918 1.2918 1.3768 1.3768 1.6384 1.6384 1.8617 1.8617 4.4827 4.4827 4.5493 4.5493 6.0875 6.0875 6.2800 6.2800 7.2152 7.2152 k = 0.0962 0.0555-0.0000 ( 9858 PWs) bands (ev): -11.0424 -11.0424 -10.7612 -10.7612 -9.7735 -9.7735 -9.7661 -9.7661 -9.7276 -9.7276 -9.7184 -9.7184 -4.1570 -4.1570 -4.1251 -4.1251 -1.9654 -1.9654 -1.8640 -1.8639 -1.5448 -1.5448 -1.5268 -1.5268 -1.3147 -1.3147 0.1715 0.1715 0.4759 0.4759 0.5817 0.5817 0.8886 0.8886 0.9075 0.9075 1.0038 1.0038 1.1432 1.1432 1.3053 1.3053 1.3794 1.3794 1.6222 1.6222 1.8394 1.8394 4.4915 4.4915 4.5554 4.5554 6.1121 6.1121 6.2819 6.2819 7.2075 7.2075 k = 0.1154 0.0666-0.0000 ( 9864 PWs) bands (ev): -11.0370 -11.0370 -10.7594 -10.7594 -9.7820 -9.7820 -9.7715 -9.7715 -9.7290 -9.7290 -9.7162 -9.7162 -4.1488 -4.1488 -4.1177 -4.1177 -1.9616 -1.9616 -1.8605 -1.8605 -1.5374 -1.5374 -1.5202 -1.5202 -1.3062 -1.3062 0.1420 0.1420 0.4914 0.4914 0.5776 0.5776 0.8660 0.8660 0.8982 0.8982 0.9951 0.9951 1.1484 1.1484 1.3178 1.3178 1.3834 1.3834 1.6063 1.6063 1.8154 1.8154 4.5019 4.5019 4.5628 4.5628 6.1370 6.1370 6.2803 6.2803 7.2002 7.2002 k = 0.1346 0.0777-0.0000 ( 9852 PWs) bands (ev): -11.0306 -11.0306 -10.7574 -10.7574 -9.7913 -9.7913 -9.7770 -9.7770 -9.7312 -9.7312 -9.7142 -9.7142 -4.1393 -4.1393 -4.1091 -4.1091 -1.9576 -1.9576 -1.8564 -1.8564 -1.5289 -1.5289 -1.5121 -1.5121 -1.2961 -1.2961 0.1099 0.1099 0.5033 0.5033 0.5748 0.5748 0.8417 0.8417 0.8859 0.8859 0.9900 0.9900 1.1490 1.1490 1.3276 1.3276 1.3884 1.3884 1.5929 1.5929 1.7913 1.7913 4.5139 4.5139 4.5714 4.5714 6.1593 6.1593 6.2740 6.2740 7.1931 7.1931 k = 0.1538 0.0888-0.0000 ( 9850 PWs) bands (ev): -11.0233 -11.0233 -10.7553 -10.7553 -9.8013 -9.8013 -9.7826 -9.7826 -9.7342 -9.7342 -9.7125 -9.7125 -4.1288 -4.1288 -4.0994 -4.0994 -1.9535 -1.9535 -1.8518 -1.8518 -1.5195 -1.5195 -1.5024 -1.5024 -1.2842 -1.2842 0.0754 0.0754 0.5089 0.5089 0.5749 0.5749 0.8157 0.8157 0.8713 0.8713 0.9877 0.9877 1.1456 1.1456 1.3323 1.3323 1.3939 1.3939 1.5846 1.5846 1.7690 1.7690 4.5271 4.5271 4.5810 4.5810 6.1762 6.1762 6.2627 6.2627 7.1837 7.1837 k = 0.1731 0.0999-0.0000 ( 9858 PWs) bands (ev): -11.0152 -11.0152 -10.7531 -10.7531 -9.8118 -9.8118 -9.7883 -9.7883 -9.7379 -9.7379 -9.7110 -9.7110 -4.1172 -4.1172 -4.0887 -4.0887 -1.9496 -1.9496 -1.8466 -1.8466 -1.5093 -1.5093 -1.4910 -1.4910 -1.2706 -1.2706 0.0386 0.0386 0.5076 0.5076 0.5778 0.5778 0.7877 0.7877 0.8559 0.8559 0.9869 0.9869 1.1399 1.1399 1.3300 1.3300 1.3990 1.3990 1.5834 1.5834 1.7507 1.7507 4.5414 4.5414 4.5915 4.5915 6.1846 6.1846 6.2470 6.2470 7.1691 7.1691 k = 0.1923 0.1110-0.0000 ( 9876 PWs) bands (ev): -11.0063 -11.0063 -10.7509 -10.7509 -9.8226 -9.8226 -9.7939 -9.7939 -9.7422 -9.7422 -9.7099 -9.7099 -4.1049 -4.1049 -4.0772 -4.0772 -1.9459 -1.9459 -1.8408 -1.8408 -1.4984 -1.4984 -1.4781 -1.4781 -1.2552 -1.2552 -0.0002 -0.0002 0.5009 0.5009 0.5807 0.5807 0.7573 0.7573 0.8413 0.8413 0.9860 0.9860 1.1335 1.1335 1.3209 1.3209 1.4024 1.4024 1.5899 1.5899 1.7381 1.7381 4.5565 4.5565 4.6028 4.6028 6.1814 6.1814 6.2289 6.2289 7.1521 7.1521 k = 0.2115 0.1221-0.0000 ( 9888 PWs) bands (ev): -10.9967 -10.9967 -10.7488 -10.7488 -9.8338 -9.8338 -9.7995 -9.7995 -9.7472 -9.7472 -9.7090 -9.7090 -4.0918 -4.0918 -4.0649 -4.0649 -1.9426 -1.9426 -1.8344 -1.8344 -1.4869 -1.4869 -1.4638 -1.4638 -1.2383 -1.2383 -0.0407 -0.0407 0.4910 0.4910 0.5805 0.5805 0.7247 0.7247 0.8277 0.8277 0.9844 0.9844 1.1273 1.1273 1.3075 1.3075 1.4025 1.4025 1.6033 1.6033 1.7325 1.7325 4.5723 4.5723 4.6147 4.6147 6.1648 6.1648 6.2108 6.2108 7.1366 7.1366 k = 0.2308 0.1332-0.0000 ( 9888 PWs) bands (ev): -10.9865 -10.9865 -10.7468 -10.7468 -9.8450 -9.8450 -9.8050 -9.8050 -9.7526 -9.7526 -9.7083 -9.7083 -4.0783 -4.0783 -4.0520 -4.0520 -1.9395 -1.9395 -1.8274 -1.8274 -1.4748 -1.4748 -1.4487 -1.4487 -1.2197 -1.2197 -0.0827 -0.0827 0.4793 0.4793 0.5756 0.5756 0.6907 0.6907 0.8144 0.8144 0.9825 0.9825 1.1213 1.1213 1.2932 1.2932 1.3986 1.3986 1.6221 1.6221 1.7339 1.7339 4.5885 4.5885 4.6271 4.6271 6.1377 6.1377 6.1914 6.1914 7.1235 7.1235 k = 0.2500 0.1443-0.0000 ( 9888 PWs) bands (ev): -10.9756 -10.9756 -10.7451 -10.7451 -9.8562 -9.8562 -9.8104 -9.8104 -9.7585 -9.7585 -9.7078 -9.7078 -4.0645 -4.0645 -4.0387 -4.0387 -1.9368 -1.9368 -1.8198 -1.8198 -1.4623 -1.4623 -1.4329 -1.4329 -1.1996 -1.1996 -0.1258 -0.1258 0.4663 0.4663 0.5653 0.5653 0.6560 0.6560 0.8006 0.8006 0.9810 0.9810 1.1142 1.1142 1.2811 1.2811 1.3914 1.3914 1.6450 1.6450 1.7416 1.7416 4.6048 4.6048 4.6397 4.6397 6.1048 6.1048 6.1681 6.1681 7.1125 7.1125 k = 0.2692 0.1554-0.0000 ( 9890 PWs) bands (ev): -10.9643 -10.9643 -10.7437 -10.7437 -9.8673 -9.8673 -9.8155 -9.8155 -9.7646 -9.7646 -9.7075 -9.7075 -4.0507 -4.0507 -4.0252 -4.0252 -1.9343 -1.9343 -1.8117 -1.8117 -1.4494 -1.4494 -1.4169 -1.4169 -1.1782 -1.1782 -0.1698 -0.1698 0.4526 0.4526 0.5499 0.5499 0.6215 0.6215 0.7856 0.7856 0.9803 0.9803 1.1047 1.1047 1.2737 1.2737 1.3823 1.3823 1.6705 1.6705 1.7543 1.7543 4.6211 4.6211 4.6523 4.6523 6.0691 6.0691 6.1407 6.1407 7.1030 7.1030 k = 0.2885 0.1665-0.0000 ( 9892 PWs) bands (ev): -10.9526 -10.9526 -10.7428 -10.7428 -9.8781 -9.8781 -9.8204 -9.8204 -9.7709 -9.7709 -9.7074 -9.7074 -4.0370 -4.0370 -4.0115 -4.0115 -1.9318 -1.9318 -1.8033 -1.8033 -1.4364 -1.4364 -1.4011 -1.4011 -1.1556 -1.1556 -0.2143 -0.2143 0.4383 0.4383 0.5303 0.5303 0.5882 0.5882 0.7697 0.7697 0.9794 0.9794 1.0928 1.0928 1.2714 1.2714 1.3729 1.3729 1.6977 1.6977 1.7706 1.7706 4.6371 4.6371 4.6648 4.6648 6.0324 6.0324 6.1099 6.1099 7.0943 7.0943 k = 0.3077 0.1776-0.0000 ( 9910 PWs) bands (ev): -10.9407 -10.9407 -10.7423 -10.7423 -9.8885 -9.8885 -9.8251 -9.8251 -9.7774 -9.7774 -9.7074 -9.7074 -4.0237 -4.0237 -3.9981 -3.9981 -1.9294 -1.9294 -1.7946 -1.7946 -1.4235 -1.4235 -1.3859 -1.3859 -1.1318 -1.1318 -0.2590 -0.2590 0.4236 0.4236 0.5077 0.5077 0.5565 0.5565 0.7535 0.7535 0.9767 0.9767 1.0802 1.0802 1.2733 1.2733 1.3647 1.3647 1.7255 1.7255 1.7892 1.7892 4.6526 4.6526 4.6770 4.6770 5.9958 5.9958 6.0770 6.0770 7.0860 7.0860 k = 0.3269 0.1887-0.0000 ( 9908 PWs) bands (ev): -10.9286 -10.9286 -10.7424 -10.7424 -9.8982 -9.8982 -9.8294 -9.8294 -9.7837 -9.7837 -9.7075 -9.7075 -4.0110 -4.0110 -3.9849 -3.9849 -1.9270 -1.9270 -1.7859 -1.7859 -1.4110 -1.4110 -1.3716 -1.3716 -1.1071 -1.1071 -0.3034 -0.3034 0.4085 0.4085 0.4836 0.4836 0.5271 0.5271 0.7379 0.7379 0.9700 0.9700 1.0690 1.0690 1.2779 1.2779 1.3588 1.3588 1.7531 1.7531 1.8089 1.8089 4.6673 4.6673 4.6886 4.6886 5.9604 5.9604 6.0432 6.0432 7.0777 7.0777 k = 0.3462 0.1999-0.0000 ( 9912 PWs) bands (ev): -10.9165 -10.9165 -10.7432 -10.7432 -9.9073 -9.9073 -9.8334 -9.8334 -9.7899 -9.7899 -9.7077 -9.7077 -3.9990 -3.9990 -3.9724 -3.9724 -1.9245 -1.9245 -1.7771 -1.7771 -1.3990 -1.3990 -1.3587 -1.3587 -1.0816 -1.0816 -0.3473 -0.3473 0.3932 0.3932 0.4593 0.4593 0.5004 0.5004 0.7234 0.7234 0.9588 0.9588 1.0605 1.0605 1.2837 1.2837 1.3556 1.3556 1.7800 1.7800 1.8291 1.8291 4.6811 4.6811 4.6995 4.6995 5.9270 5.9270 6.0095 6.0095 7.0692 7.0692 k = 0.3654 0.2110-0.0000 ( 9916 PWs) bands (ev): -10.9046 -10.9046 -10.7445 -10.7445 -9.9156 -9.9156 -9.8369 -9.8369 -9.7958 -9.7958 -9.7079 -9.7079 -3.9879 -3.9879 -3.9607 -3.9607 -1.9219 -1.9219 -1.7686 -1.7686 -1.3878 -1.3878 -1.3474 -1.3474 -1.0555 -1.0555 -0.3900 -0.3900 0.3782 0.3782 0.4354 0.4354 0.4773 0.4773 0.7103 0.7103 0.9440 0.9440 1.0542 1.0542 1.2897 1.2897 1.3553 1.3553 1.8053 1.8053 1.8488 1.8488 4.6939 4.6939 4.7095 4.7095 5.8961 5.8961 5.9769 5.9769 7.0603 7.0603 k = 0.3846 0.2221-0.0000 ( 9924 PWs) bands (ev): -10.8930 -10.8930 -10.7465 -10.7465 -9.9229 -9.9229 -9.8401 -9.8401 -9.8012 -9.8012 -9.7082 -9.7082 -3.9779 -3.9779 -3.9500 -3.9500 -1.9194 -1.9194 -1.7605 -1.7605 -1.3775 -1.3775 -1.3379 -1.3379 -1.0293 -1.0293 -0.4312 -0.4312 0.3640 0.3640 0.4126 0.4126 0.4581 0.4581 0.6988 0.6988 0.9277 0.9277 1.0491 1.0491 1.2956 1.2956 1.3572 1.3572 1.8287 1.8287 1.8675 1.8675 4.7053 4.7053 4.7184 4.7184 5.8685 5.8685 5.9464 5.9464 7.0508 7.0508 k = 0.4038 0.2332-0.0000 ( 9916 PWs) bands (ev): -10.8822 -10.8822 -10.7490 -10.7490 -9.9293 -9.9293 -9.8428 -9.8428 -9.8060 -9.8060 -9.7084 -9.7084 -3.9692 -3.9692 -3.9406 -3.9406 -1.9169 -1.9169 -1.7531 -1.7531 -1.3685 -1.3685 -1.3302 -1.3302 -1.0033 -1.0033 -0.4701 -0.4701 0.3514 0.3514 0.3914 0.3914 0.4428 0.4428 0.6889 0.6889 0.9115 0.9115 1.0445 1.0445 1.3011 1.3011 1.3604 1.3604 1.8494 1.8494 1.8845 1.8845 4.7154 4.7154 4.7261 4.7261 5.8445 5.8445 5.9188 5.9188 7.0410 7.0410 k = 0.4231 0.2443-0.0000 ( 9902 PWs) bands (ev): -10.8722 -10.8722 -10.7519 -10.7519 -9.9345 -9.9345 -9.8451 -9.8451 -9.8102 -9.8102 -9.7087 -9.7087 -3.9619 -3.9619 -3.9326 -3.9326 -1.9147 -1.9147 -1.7465 -1.7465 -1.3607 -1.3607 -1.3245 -1.3245 -0.9785 -0.9785 -0.5057 -0.5057 0.3411 0.3411 0.3725 0.3725 0.4308 0.4308 0.6807 0.6807 0.8969 0.8969 1.0402 1.0402 1.3060 1.3060 1.3642 1.3642 1.8671 1.8671 1.8992 1.8992 4.7239 4.7239 4.7325 4.7325 5.8246 5.8246 5.8949 5.8949 7.0314 7.0314 k = 0.4423 0.2554-0.0000 ( 9888 PWs) bands (ev): -10.8637 -10.8637 -10.7548 -10.7548 -9.9387 -9.9387 -9.8468 -9.8468 -9.8135 -9.8135 -9.7089 -9.7089 -3.9560 -3.9560 -3.9262 -3.9262 -1.9128 -1.9128 -1.7411 -1.7411 -1.3544 -1.3544 -1.3205 -1.3205 -0.9559 -0.9559 -0.5367 -0.5367 0.3335 0.3335 0.3566 0.3566 0.4218 0.4218 0.6742 0.6742 0.8847 0.8847 1.0364 1.0364 1.3102 1.3102 1.3677 1.3677 1.8813 1.8813 1.9112 1.9112 4.7307 4.7307 4.7374 4.7374 5.8089 5.8089 5.8753 5.8753 7.0231 7.0231 k = 0.4615 0.2665-0.0000 ( 9894 PWs) bands (ev): -10.8569 -10.8569 -10.7574 -10.7574 -9.9417 -9.9417 -9.8481 -9.8481 -9.8160 -9.8160 -9.7090 -9.7090 -3.9518 -3.9518 -3.9215 -3.9215 -1.9114 -1.9114 -1.7370 -1.7370 -1.3496 -1.3496 -1.3179 -1.3179 -0.9372 -0.9372 -0.5614 -0.5614 0.3288 0.3288 0.3441 0.3441 0.4155 0.4155 0.6695 0.6695 0.8756 0.8756 1.0333 1.0333 1.3134 1.3134 1.3706 1.3706 1.8917 1.8917 1.9201 1.9201 4.7359 4.7359 4.7409 4.7409 5.7977 5.7977 5.8608 5.8608 7.0167 7.0167 k = 0.4808 0.2776-0.0000 ( 9914 PWs) bands (ev): -10.8526 -10.8526 -10.7593 -10.7593 -9.9435 -9.9435 -9.8489 -9.8489 -9.8175 -9.8175 -9.7091 -9.7091 -3.9493 -3.9493 -3.9187 -3.9187 -1.9104 -1.9104 -1.7345 -1.7345 -1.3467 -1.3467 -1.3166 -1.3166 -0.9247 -0.9247 -0.5777 -0.5777 0.3275 0.3275 0.3350 0.3350 0.4117 0.4117 0.6666 0.6666 0.8699 0.8699 1.0314 1.0314 1.3154 1.3154 1.3724 1.3724 1.8981 1.8981 1.9255 1.9255 4.7391 4.7391 4.7428 4.7428 5.7910 5.7910 5.8519 5.8519 7.0127 7.0127 k = 0.5000 0.2887-0.0000 ( 9914 PWs) bands (ev): -10.8511 -10.8511 -10.7600 -10.7600 -9.9441 -9.9441 -9.8491 -9.8491 -9.8180 -9.8180 -9.7092 -9.7092 -3.9484 -3.9484 -3.9177 -3.9177 -1.9101 -1.9101 -1.7336 -1.7336 -1.3457 -1.3457 -1.3161 -1.3161 -0.9202 -0.9202 -0.5834 -0.5834 0.3293 0.3293 0.3297 0.3297 0.4105 0.4105 0.6657 0.6657 0.8680 0.8680 1.0308 1.0308 1.3160 1.3160 1.3730 1.3730 1.9002 1.9002 1.9273 1.9273 4.7402 4.7402 4.7434 4.7434 5.7888 5.7888 5.8489 5.8489 7.0113 7.0113 k = 0.5000 0.2887-0.0000 ( 9914 PWs) bands (ev): -10.8511 -10.8511 -10.7600 -10.7600 -9.9441 -9.9441 -9.8491 -9.8491 -9.8180 -9.8180 -9.7092 -9.7092 -3.9484 -3.9484 -3.9177 -3.9177 -1.9101 -1.9101 -1.7336 -1.7336 -1.3457 -1.3457 -1.3161 -1.3161 -0.9202 -0.9202 -0.5834 -0.5834 0.3293 0.3293 0.3297 0.3297 0.4105 0.4105 0.6657 0.6657 0.8680 0.8680 1.0308 1.0308 1.3160 1.3160 1.3730 1.3730 1.9002 1.9002 1.9273 1.9273 4.7402 4.7402 4.7434 4.7434 5.7888 5.7888 5.8489 5.8489 7.0113 7.0113 k = 0.4889 0.3079-0.0000 ( 9916 PWs) bands (ev): -10.8507 -10.8507 -10.7600 -10.7600 -9.9445 -9.9445 -9.8489 -9.8489 -9.8179 -9.8179 -9.7097 -9.7097 -3.9478 -3.9478 -3.9173 -3.9173 -1.9100 -1.9100 -1.7335 -1.7335 -1.3473 -1.3473 -1.3161 -1.3161 -0.9193 -0.9193 -0.5836 -0.5836 0.3190 0.3190 0.3367 0.3367 0.4090 0.4090 0.6702 0.6702 0.8678 0.8678 1.0303 1.0303 1.3161 1.3161 1.3731 1.3731 1.9009 1.9009 1.9282 1.9282 4.7399 4.7399 4.7441 4.7441 5.7840 5.7840 5.8449 5.8449 7.0048 7.0048 k = 0.4778 0.3272-0.0000 ( 9892 PWs) bands (ev): -10.8497 -10.8497 -10.7601 -10.7601 -9.9458 -9.9458 -9.8481 -9.8481 -9.8174 -9.8174 -9.7111 -9.7111 -3.9461 -3.9461 -3.9160 -3.9160 -1.9095 -1.9095 -1.7328 -1.7328 -1.3519 -1.3519 -1.3162 -1.3162 -0.9164 -0.9164 -0.5841 -0.5841 0.3038 0.3038 0.3422 0.3422 0.4056 0.4056 0.6827 0.6827 0.8674 0.8674 1.0290 1.0290 1.3164 1.3164 1.3732 1.3732 1.9029 1.9029 1.9306 1.9306 4.7395 4.7395 4.7457 4.7457 5.7704 5.7704 5.8332 5.8332 6.9989 6.9989 k = 0.4667 0.3464-0.0000 ( 9876 PWs) bands (ev): -10.8481 -10.8481 -10.7603 -10.7603 -9.9479 -9.9479 -9.8467 -9.8467 -9.8167 -9.8167 -9.7135 -9.7135 -3.9433 -3.9433 -3.9139 -3.9139 -1.9087 -1.9087 -1.7318 -1.7318 -1.3589 -1.3589 -1.3169 -1.3169 -0.9117 -0.9117 -0.5852 -0.5852 0.2831 0.2831 0.3467 0.3467 0.4027 0.4027 0.7004 0.7004 0.8668 0.8668 1.0269 1.0269 1.3167 1.3167 1.3735 1.3735 1.9061 1.9061 1.9346 1.9346 4.7394 4.7394 4.7478 4.7478 5.7493 5.7493 5.8143 5.8143 7.0004 7.0004 k = 0.4556 0.3657-0.0000 ( 9892 PWs) bands (ev): -10.8458 -10.8458 -10.7607 -10.7607 -9.9507 -9.9507 -9.8450 -9.8450 -9.8158 -9.8158 -9.7167 -9.7167 -3.9395 -3.9395 -3.9112 -3.9112 -1.9076 -1.9076 -1.7302 -1.7302 -1.3680 -1.3680 -1.3183 -1.3183 -0.9052 -0.9052 -0.5868 -0.5868 0.2577 0.2577 0.3509 0.3509 0.4017 0.4017 0.7204 0.7204 0.8660 0.8660 1.0244 1.0244 1.3169 1.3169 1.3740 1.3740 1.9105 1.9105 1.9400 1.9400 4.7398 4.7398 4.7500 4.7500 5.7227 5.7227 5.7892 5.7892 7.0095 7.0095 k = 0.4444 0.3849-0.0000 ( 9894 PWs) bands (ev): -10.8428 -10.8428 -10.7612 -10.7612 -9.9541 -9.9541 -9.8428 -9.8428 -9.8146 -9.8146 -9.7208 -9.7208 -3.9349 -3.9349 -3.9078 -3.9078 -1.9063 -1.9063 -1.7280 -1.7280 -1.3785 -1.3785 -1.3205 -1.3205 -0.8969 -0.8969 -0.5892 -0.5892 0.2290 0.2290 0.3550 0.3550 0.4028 0.4028 0.7400 0.7400 0.8654 0.8654 1.0220 1.0220 1.3168 1.3168 1.3749 1.3749 1.9161 1.9161 1.9466 1.9466 4.7406 4.7406 4.7525 4.7525 5.6925 5.6925 5.7593 5.7593 7.0252 7.0252 k = 0.4333 0.4041-0.0000 ( 9898 PWs) bands (ev): -10.8393 -10.8393 -10.7619 -10.7619 -9.9579 -9.9579 -9.8403 -9.8403 -9.8131 -9.8131 -9.7257 -9.7257 -3.9296 -3.9296 -3.9040 -3.9040 -1.9047 -1.9047 -1.7252 -1.7252 -1.3903 -1.3903 -1.3234 -1.3234 -0.8868 -0.8868 -0.5926 -0.5926 0.1988 0.1988 0.3591 0.3591 0.4057 0.4057 0.7573 0.7573 0.8651 0.8651 1.0200 1.0200 1.3162 1.3162 1.3762 1.3762 1.9225 1.9225 1.9541 1.9541 4.7419 4.7419 4.7549 4.7549 5.6607 5.6607 5.7264 5.7264 7.0464 7.0464 k = 0.4222 0.4234-0.0000 ( 9906 PWs) bands (ev): -10.8353 -10.8353 -10.7629 -10.7629 -9.9619 -9.9619 -9.8375 -9.8375 -9.8114 -9.8114 -9.7313 -9.7313 -3.9237 -3.9237 -3.9000 -3.9000 -1.9029 -1.9029 -1.7216 -1.7216 -1.4029 -1.4029 -1.3271 -1.3271 -0.8750 -0.8750 -0.5973 -0.5973 0.1685 0.1685 0.3632 0.3632 0.4100 0.4100 0.7705 0.7705 0.8650 0.8650 1.0195 1.0195 1.3151 1.3151 1.3779 1.3779 1.9296 1.9296 1.9624 1.9624 4.7437 4.7437 4.7573 4.7573 5.6289 5.6289 5.6921 5.6921 7.0718 7.0718 k = 0.4111 0.4426-0.0000 ( 9912 PWs) bands (ev): -10.8307 -10.8307 -10.7643 -10.7643 -9.9661 -9.9661 -9.8344 -9.8344 -9.8096 -9.8096 -9.7374 -9.7374 -3.9175 -3.9175 -3.8959 -3.8959 -1.9011 -1.9011 -1.7173 -1.7173 -1.4159 -1.4159 -1.3312 -1.3312 -0.8614 -0.8614 -0.6036 -0.6036 0.1393 0.1393 0.3673 0.3673 0.4153 0.4153 0.7790 0.7790 0.8648 0.8648 1.0209 1.0209 1.3134 1.3134 1.3800 1.3800 1.9372 1.9372 1.9710 1.9710 4.7459 4.7459 4.7596 4.7596 5.5985 5.5985 5.6580 5.6580 7.0999 7.0999 k = 0.4000 0.4619-0.0000 ( 9898 PWs) bands (ev): -10.8257 -10.8257 -10.7661 -10.7661 -9.9702 -9.9702 -9.8310 -9.8310 -9.8077 -9.8077 -9.7440 -9.7440 -3.9113 -3.9113 -3.8919 -3.8919 -1.8992 -1.8992 -1.7123 -1.7123 -1.4290 -1.4290 -1.3355 -1.3355 -0.8462 -0.8462 -0.6119 -0.6119 0.1124 0.1124 0.3713 0.3713 0.4211 0.4211 0.7830 0.7830 0.8637 0.8637 1.0247 1.0247 1.3113 1.3113 1.3823 1.3823 1.9450 1.9450 1.9796 1.9796 4.7484 4.7484 4.7616 4.7616 5.5705 5.5705 5.6256 5.6256 7.1297 7.1297 k = 0.3889 0.4811-0.0000 ( 9900 PWs) bands (ev): -10.8203 -10.8203 -10.7683 -10.7683 -9.9741 -9.9741 -9.8275 -9.8275 -9.8057 -9.8057 -9.7508 -9.7508 -3.9053 -3.9053 -3.8882 -3.8882 -1.8973 -1.8973 -1.7067 -1.7067 -1.4416 -1.4416 -1.3399 -1.3399 -0.8293 -0.8293 -0.6225 -0.6225 0.0884 0.0884 0.3750 0.3750 0.4270 0.4270 0.7836 0.7836 0.8611 0.8611 1.0305 1.0305 1.3088 1.3088 1.3847 1.3847 1.9525 1.9525 1.9879 1.9879 4.7511 4.7511 4.7632 4.7632 5.5460 5.5460 5.5960 5.5960 7.1599 7.1599 k = 0.3778 0.5004-0.0000 ( 9908 PWs) bands (ev): -10.8146 -10.8146 -10.7712 -10.7712 -9.9776 -9.9776 -9.8237 -9.8237 -9.8039 -9.8039 -9.7576 -9.7576 -3.8997 -3.8997 -3.8850 -3.8850 -1.8956 -1.8956 -1.7009 -1.7009 -1.4533 -1.4533 -1.3439 -1.3439 -0.8108 -0.8108 -0.6357 -0.6357 0.0682 0.0682 0.3783 0.3783 0.4327 0.4327 0.7820 0.7820 0.8571 0.8571 1.0374 1.0374 1.3064 1.3064 1.3870 1.3870 1.9595 1.9595 1.9956 1.9956 4.7540 4.7540 4.7645 4.7645 5.5256 5.5256 5.5702 5.5702 7.1888 7.1888 k = 0.3667 0.5196-0.0000 ( 9912 PWs) bands (ev): -10.8086 -10.8086 -10.7748 -10.7748 -9.9805 -9.9805 -9.8198 -9.8198 -9.8026 -9.8026 -9.7640 -9.7640 -3.8948 -3.8948 -3.8825 -3.8825 -1.8941 -1.8941 -1.6953 -1.6953 -1.4634 -1.4634 -1.3474 -1.3474 -0.7908 -0.7908 -0.6517 -0.6517 0.0522 0.0522 0.3811 0.3811 0.4376 0.4376 0.7794 0.7794 0.8524 0.8524 1.0443 1.0443 1.3042 1.3042 1.3890 1.3890 1.9655 1.9655 2.0021 2.0021 4.7568 4.7568 4.7652 4.7652 5.5098 5.5098 5.5489 5.5489 7.2148 7.2148 k = 0.3556 0.5389-0.0000 ( 9920 PWs) bands (ev): -10.8025 -10.8025 -10.7790 -10.7790 -9.9828 -9.9828 -9.8158 -9.8158 -9.8022 -9.8022 -9.7693 -9.7693 -3.8909 -3.8909 -3.8806 -3.8806 -1.8929 -1.8929 -1.6905 -1.6905 -1.4713 -1.4713 -1.3500 -1.3500 -0.7694 -0.7694 -0.6703 -0.6703 0.0408 0.0408 0.3831 0.3831 0.4414 0.4414 0.7766 0.7766 0.8480 0.8480 1.0501 1.0501 1.3025 1.3025 1.3907 1.3907 1.9702 1.9702 2.0072 2.0072 4.7595 4.7595 4.7654 4.7654 5.4986 5.4986 5.5330 5.5330 7.2356 7.2356 k = 0.3444 0.5581-0.0000 ( 9900 PWs) bands (ev): -10.7962 -10.7962 -10.7840 -10.7840 -9.9842 -9.9842 -9.8118 -9.8118 -9.8034 -9.8034 -9.7727 -9.7727 -3.8884 -3.8884 -3.8795 -3.8795 -1.8921 -1.8921 -1.6871 -1.6871 -1.4764 -1.4764 -1.3517 -1.3517 -0.7473 -0.7473 -0.6908 -0.6908 0.0340 0.0340 0.3843 0.3843 0.4438 0.4438 0.7744 0.7744 0.8448 0.8448 1.0538 1.0538 1.3015 1.3015 1.3917 1.3917 1.9733 1.9733 2.0105 2.0105 4.7618 4.7618 4.7650 4.7650 5.4922 5.4922 5.5230 5.5230 7.2487 7.2487 k = 0.3333 0.5774-0.0000 ( 9924 PWs) bands (ev): -10.7901 -10.7901 -10.7897 -10.7897 -9.9847 -9.9847 -9.8088 -9.8088 -9.8056 -9.8056 -9.7738 -9.7738 -3.8875 -3.8875 -3.8791 -3.8791 -1.8919 -1.8919 -1.6859 -1.6859 -1.4782 -1.4782 -1.3523 -1.3523 -0.7323 -0.7323 -0.7055 -0.7055 0.0318 0.0318 0.3846 0.3846 0.4445 0.4445 0.7736 0.7736 0.8436 0.8436 1.0551 1.0551 1.3011 1.3011 1.3921 1.3921 1.9744 1.9744 2.0117 2.0117 4.7632 4.7632 4.7642 4.7642 5.4901 5.4901 5.5195 5.5195 7.2529 7.2529 k = 0.3333 0.5774-0.0000 ( 9924 PWs) bands (ev): -10.7901 -10.7901 -10.7897 -10.7897 -9.9847 -9.9847 -9.8088 -9.8088 -9.8056 -9.8056 -9.7738 -9.7738 -3.8875 -3.8875 -3.8791 -3.8791 -1.8919 -1.8919 -1.6859 -1.6859 -1.4782 -1.4782 -1.3523 -1.3523 -0.7323 -0.7323 -0.7055 -0.7055 0.0318 0.0318 0.3846 0.3846 0.4445 0.4445 0.7736 0.7736 0.8436 0.8436 1.0551 1.0551 1.3011 1.3011 1.3921 1.3921 1.9744 1.9744 2.0117 2.0117 4.7632 4.7632 4.7642 4.7642 5.4901 5.4901 5.5195 5.5195 7.2529 7.2529 k = 0.3222 0.5581-0.0000 ( 9904 PWs) bands (ev): -10.7966 -10.7966 -10.7837 -10.7837 -9.9842 -9.9842 -9.8124 -9.8124 -9.8025 -9.8025 -9.7730 -9.7730 -3.8884 -3.8884 -3.8795 -3.8795 -1.8921 -1.8921 -1.6872 -1.6872 -1.4764 -1.4764 -1.3517 -1.3517 -0.7490 -0.7490 -0.6891 -0.6891 0.0339 0.0339 0.3843 0.3843 0.4438 0.4438 0.7746 0.7746 0.8449 0.8449 1.0538 1.0538 1.3014 1.3014 1.3917 1.3917 1.9732 1.9732 2.0104 2.0104 4.7617 4.7617 4.7650 4.7650 5.4921 5.4921 5.5230 5.5230 7.2495 7.2495 k = 0.3111 0.5389-0.0000 ( 9908 PWs) bands (ev): -10.8041 -10.8041 -10.7776 -10.7776 -9.9826 -9.9826 -9.8180 -9.8180 -9.7982 -9.7982 -9.7708 -9.7708 -3.8910 -3.8910 -3.8810 -3.8810 -1.8930 -1.8930 -1.6911 -1.6911 -1.4714 -1.4714 -1.3502 -1.3502 -0.7762 -0.7762 -0.6626 -0.6626 0.0401 0.0401 0.3837 0.3837 0.4420 0.4420 0.7779 0.7779 0.8488 0.8488 1.0502 1.0502 1.3021 1.3021 1.3904 1.3904 1.9696 1.9696 2.0065 2.0065 4.7590 4.7590 4.7653 4.7653 5.4983 5.4983 5.5333 5.5333 7.2419 7.2419 k = 0.3000 0.5196-0.0000 ( 9906 PWs) bands (ev): -10.8125 -10.8125 -10.7718 -10.7718 -9.9798 -9.9798 -9.8239 -9.8239 -9.7937 -9.7937 -9.7680 -9.7680 -3.8953 -3.8953 -3.8837 -3.8837 -1.8944 -1.8944 -1.6972 -1.6972 -1.4638 -1.4638 -1.3480 -1.3480 -0.8059 -0.8059 -0.6336 -0.6336 0.0499 0.0499 0.3831 0.3831 0.4397 0.4397 0.7838 0.7838 0.8551 0.8551 1.0445 1.0445 1.3029 1.3029 1.3882 1.3882 1.9633 1.9633 1.9999 1.9999 4.7554 4.7554 4.7647 4.7647 5.5090 5.5090 5.5499 5.5499 7.2335 7.2335 k = 0.2889 0.5004-0.0000 ( 9888 PWs) bands (ev): -10.8217 -10.8217 -10.7663 -10.7663 -9.9759 -9.9759 -9.8295 -9.8295 -9.7892 -9.7892 -9.7647 -9.7647 -3.9010 -3.9010 -3.8878 -3.8878 -1.8963 -1.8963 -1.7052 -1.7052 -1.4545 -1.4545 -1.3454 -1.3454 -0.8368 -0.8368 -0.6030 -0.6030 0.0629 0.0629 0.3833 0.3833 0.4378 0.4378 0.7921 0.7921 0.8635 0.8635 1.0374 1.0374 1.3035 1.3035 1.3850 1.3850 1.9544 1.9544 1.9904 1.9904 4.7508 4.7508 4.7631 4.7631 5.5242 5.5242 5.5723 5.5723 7.2270 7.2270 k = 0.2778 0.4811-0.0000 ( 9888 PWs) bands (ev): -10.8316 -10.8316 -10.7612 -10.7612 -9.9709 -9.9709 -9.8345 -9.8345 -9.7847 -9.7847 -9.7611 -9.7611 -3.9082 -3.9082 -3.8934 -3.8934 -1.8986 -1.8986 -1.7144 -1.7144 -1.4445 -1.4445 -1.3430 -1.3430 -0.8683 -0.8683 -0.5710 -0.5710 0.0789 0.0789 0.3847 0.3847 0.4373 0.4373 0.8026 0.8026 0.8735 0.8735 1.0298 1.0298 1.3037 1.3037 1.3808 1.3808 1.9428 1.9428 1.9780 1.9780 4.7453 4.7453 4.7602 4.7602 5.5440 5.5440 5.6000 5.6000 7.2239 7.2239 k = 0.2667 0.4619-0.0000 ( 9890 PWs) bands (ev): -10.8422 -10.8422 -10.7566 -10.7566 -9.9648 -9.9648 -9.8389 -9.8389 -9.7801 -9.7801 -9.7574 -9.7574 -3.9166 -3.9166 -3.9005 -3.9005 -1.9013 -1.9013 -1.7245 -1.7245 -1.4347 -1.4347 -1.3413 -1.3413 -0.9000 -0.9000 -0.5378 -0.5378 0.0973 0.0973 0.3880 0.3880 0.4393 0.4393 0.8145 0.8145 0.8843 0.8843 1.0225 1.0225 1.3031 1.3031 1.3759 1.3759 1.9286 1.9286 1.9629 1.9629 4.7389 4.7389 4.7560 4.7560 5.5683 5.5683 5.6325 5.6325 7.2249 7.2249 k = 0.2556 0.4426-0.0000 ( 9898 PWs) bands (ev): -10.8534 -10.8534 -10.7525 -10.7525 -9.9576 -9.9576 -9.8424 -9.8424 -9.7756 -9.7756 -9.7537 -9.7537 -3.9263 -3.9263 -3.9089 -3.9089 -1.9043 -1.9043 -1.7350 -1.7350 -1.4260 -1.4260 -1.3408 -1.3408 -0.9316 -0.9316 -0.5033 -0.5033 0.1180 0.1180 0.3938 0.3938 0.4447 0.4447 0.8269 0.8269 0.8952 0.8952 1.0169 1.0169 1.3015 1.3015 1.3704 1.3704 1.9120 1.9120 1.9452 1.9452 4.7314 4.7314 4.7506 4.7506 5.5970 5.5970 5.6693 5.6693 7.2299 7.2299 k = 0.2444 0.4234-0.0000 ( 9898 PWs) bands (ev): -10.8651 -10.8651 -10.7490 -10.7490 -9.9495 -9.9495 -9.8450 -9.8450 -9.7711 -9.7711 -9.7499 -9.7499 -3.9370 -3.9370 -3.9186 -3.9186 -1.9074 -1.9074 -1.7455 -1.7455 -1.4189 -1.4189 -1.3419 -1.3419 -0.9627 -0.9627 -0.4676 -0.4676 0.1406 0.1406 0.4026 0.4026 0.4541 0.4541 0.8383 0.8383 0.9059 0.9059 1.0144 1.0144 1.2986 1.2986 1.3649 1.3649 1.8932 1.8932 1.9251 1.9251 4.7229 4.7229 4.7438 4.7438 5.6297 5.6297 5.7101 5.7101 7.2387 7.2387 k = 0.2333 0.4041-0.0000 ( 9896 PWs) bands (ev): -10.8772 -10.8772 -10.7462 -10.7462 -9.9404 -9.9404 -9.8466 -9.8466 -9.7667 -9.7667 -9.7462 -9.7462 -3.9488 -3.9488 -3.9295 -3.9295 -1.9105 -1.9105 -1.7560 -1.7560 -1.4141 -1.4141 -1.3450 -1.3450 -0.9931 -0.9931 -0.4310 -0.4310 0.1650 0.1650 0.4149 0.4149 0.4677 0.4677 0.8464 0.8464 0.9167 0.9167 1.0164 1.0164 1.2939 1.2939 1.3600 1.3600 1.8724 1.8724 1.9031 1.9031 4.7134 4.7134 4.7357 4.7357 5.6661 5.6661 5.7542 5.7542 7.2504 7.2504 k = 0.2222 0.3849-0.0000 ( 9910 PWs) bands (ev): -10.8896 -10.8896 -10.7440 -10.7440 -9.9306 -9.9306 -9.8472 -9.8472 -9.7625 -9.7625 -9.7425 -9.7425 -3.9614 -3.9614 -3.9413 -3.9413 -1.9136 -1.9136 -1.7663 -1.7663 -1.4117 -1.4117 -1.3504 -1.3504 -1.0227 -1.0227 -0.3933 -0.3933 0.1910 0.1910 0.4308 0.4308 0.4857 0.4857 0.8491 0.8491 0.9286 0.9286 1.0235 1.0235 1.2872 1.2872 1.3565 1.3565 1.8500 1.8500 1.8795 1.8795 4.7029 4.7029 4.7265 4.7265 5.7060 5.7060 5.8012 5.8012 7.2643 7.2643 k = 0.2111 0.3657-0.0000 ( 9902 PWs) bands (ev): -10.9022 -10.9022 -10.7424 -10.7424 -9.9202 -9.9202 -9.8468 -9.8468 -9.7583 -9.7583 -9.7390 -9.7390 -3.9747 -3.9747 -3.9540 -3.9540 -1.9167 -1.9167 -1.7761 -1.7761 -1.4121 -1.4121 -1.3580 -1.3580 -1.0513 -1.0513 -0.3548 -0.3548 0.2183 0.2183 0.4506 0.4506 0.5075 0.5075 0.8458 0.8458 0.9422 0.9422 1.0350 1.0350 1.2786 1.2786 1.3549 1.3549 1.8260 1.8260 1.8551 1.8551 4.6913 4.6913 4.7161 4.7161 5.7488 5.7488 5.8504 5.8504 7.2791 7.2791 k = 0.2000 0.3464-0.0000 ( 9916 PWs) bands (ev): -10.9148 -10.9148 -10.7414 -10.7414 -9.9092 -9.9092 -9.8453 -9.8453 -9.7542 -9.7542 -9.7356 -9.7356 -3.9887 -3.9887 -3.9674 -3.9674 -1.9196 -1.9196 -1.7856 -1.7856 -1.4152 -1.4152 -1.3677 -1.3677 -1.0790 -1.0790 -0.3155 -0.3155 0.2467 0.2467 0.4740 0.4740 0.5326 0.5326 0.8376 0.8376 0.9568 0.9568 1.0499 1.0499 1.2688 1.2688 1.3556 1.3556 1.8007 1.8007 1.8305 1.8305 4.6787 4.6787 4.7048 4.7048 5.7941 5.7941 5.9011 5.9011 7.2936 7.2936 k = 0.1889 0.3272-0.0000 ( 9910 PWs) bands (ev): -10.9274 -10.9274 -10.7411 -10.7411 -9.8977 -9.8977 -9.8428 -9.8428 -9.7504 -9.7504 -9.7324 -9.7324 -4.0031 -4.0031 -3.9813 -3.9813 -1.9225 -1.9225 -1.7945 -1.7945 -1.4207 -1.4207 -1.3793 -1.3793 -1.1055 -1.1055 -0.2756 -0.2756 0.2758 0.2758 0.5007 0.5007 0.5600 0.5600 0.8264 0.8264 0.9713 0.9713 1.0667 1.0667 1.2589 1.2589 1.3584 1.3584 1.7743 1.7743 1.8066 1.8066 4.6653 4.6653 4.6928 4.6928 5.8413 5.8413 5.9525 5.9525 7.3067 7.3067 k = 0.1778 0.3079-0.0000 ( 9898 PWs) bands (ev): -10.9399 -10.9399 -10.7413 -10.7413 -9.8860 -9.8860 -9.8394 -9.8394 -9.7467 -9.7467 -9.7294 -9.7294 -4.0179 -4.0179 -3.9954 -3.9954 -1.9254 -1.9254 -1.8029 -1.8029 -1.4284 -1.4284 -1.3925 -1.3925 -1.1309 -1.1309 -0.2353 -0.2353 0.3054 0.3054 0.5300 0.5300 0.5888 0.5888 0.8136 0.8136 0.9848 0.9848 1.0839 1.0839 1.2507 1.2507 1.3630 1.3630 1.7469 1.7469 1.7842 1.7842 4.6509 4.6509 4.6802 4.6802 5.8897 5.8897 6.0036 6.0036 7.3170 7.3170 k = 0.1667 0.2887-0.0000 ( 9892 PWs) bands (ev): -10.9521 -10.9521 -10.7420 -10.7420 -9.8741 -9.8741 -9.8352 -9.8352 -9.7432 -9.7432 -9.7267 -9.7267 -4.0328 -4.0328 -4.0097 -4.0097 -1.9282 -1.9282 -1.8108 -1.8108 -1.4378 -1.4378 -1.4068 -1.4068 -1.1550 -1.1550 -0.1946 -0.1946 0.3349 0.3349 0.5605 0.5605 0.6177 0.6177 0.8008 0.8008 0.9965 0.9965 1.0996 1.0996 1.2466 1.2466 1.3692 1.3692 1.7191 1.7191 1.7644 1.7644 4.6359 4.6359 4.6672 4.6672 5.9386 5.9386 6.0534 6.0534 7.3229 7.3229 k = 0.1556 0.2694-0.0000 ( 9896 PWs) bands (ev): -10.9640 -10.9640 -10.7432 -10.7432 -9.8621 -9.8621 -9.8302 -9.8302 -9.7400 -9.7400 -9.7243 -9.7243 -4.0477 -4.0477 -4.0239 -4.0239 -1.9311 -1.9311 -1.8182 -1.8182 -1.4486 -1.4486 -1.4218 -1.4218 -1.1780 -1.1780 -0.1539 -0.1539 0.3639 0.3639 0.5899 0.5899 0.6461 0.6461 0.7900 0.7900 1.0057 1.0057 1.1120 1.1120 1.2488 1.2488 1.3762 1.3762 1.6914 1.6914 1.7481 1.7481 4.6203 4.6203 4.6540 4.6540 5.9869 5.9869 6.1004 6.1004 7.3216 7.3216 k = 0.1444 0.2502-0.0000 ( 9880 PWs) bands (ev): -10.9754 -10.9754 -10.7448 -10.7448 -9.8503 -9.8503 -9.8246 -9.8246 -9.7370 -9.7370 -9.7222 -9.7222 -4.0625 -4.0625 -4.0378 -4.0378 -1.9342 -1.9342 -1.8251 -1.8251 -1.4602 -1.4602 -1.4370 -1.4370 -1.1995 -1.1995 -0.1134 -0.1134 0.3918 0.3918 0.6137 0.6137 0.6743 0.6743 0.7841 0.7841 1.0117 1.0117 1.1206 1.1206 1.2581 1.2581 1.3836 1.3836 1.6645 1.6645 1.7362 1.7362 4.6043 4.6043 4.6409 4.6409 6.0335 6.0335 6.1432 6.1432 7.3063 7.3063 k = 0.1333 0.2309-0.0000 ( 9868 PWs) bands (ev): -10.9863 -10.9863 -10.7466 -10.7466 -9.8386 -9.8386 -9.8184 -9.8184 -9.7343 -9.7343 -9.7204 -9.7204 -4.0769 -4.0769 -4.0514 -4.0514 -1.9375 -1.9375 -1.8314 -1.8314 -1.4723 -1.4723 -1.4521 -1.4521 -1.2196 -1.2196 -0.0734 -0.0734 0.4182 0.4182 0.6265 0.6265 0.7037 0.7037 0.7860 0.7860 1.0139 1.0139 1.1271 1.1271 1.2727 1.2727 1.3903 1.3903 1.6393 1.6393 1.7298 1.7298 4.5882 4.5882 4.6279 4.6279 6.0767 6.0767 6.1801 6.1801 7.2761 7.2761 k = 0.1222 0.2117-0.0000 ( 9870 PWs) bands (ev): -10.9966 -10.9966 -10.7486 -10.7486 -9.8272 -9.8272 -9.8118 -9.8118 -9.7319 -9.7319 -9.7191 -9.7191 -4.0909 -4.0909 -4.0645 -4.0645 -1.9411 -1.9411 -1.8373 -1.8373 -1.4844 -1.4844 -1.4665 -1.4665 -1.2382 -1.2382 -0.0340 -0.0340 0.4423 0.4423 0.6267 0.6267 0.7346 0.7346 0.7966 0.7966 1.0122 1.0122 1.1335 1.1335 1.2891 1.2891 1.3958 1.3958 1.6172 1.6172 1.7300 1.7300 4.5721 4.5721 4.6153 4.6153 6.1145 6.1145 6.2100 6.2100 7.2452 7.2452 k = 0.1111 0.1925-0.0000 ( 9860 PWs) bands (ev): -11.0062 -11.0062 -10.7508 -10.7508 -9.8162 -9.8162 -9.8049 -9.8049 -9.7298 -9.7298 -9.7181 -9.7181 -4.1043 -4.1043 -4.0769 -4.0769 -1.9449 -1.9449 -1.8428 -1.8428 -1.4964 -1.4964 -1.4800 -1.4800 -1.2552 -1.2552 0.0044 0.0044 0.4635 0.4635 0.6178 0.6178 0.7652 0.7652 0.8136 0.8136 1.0078 1.0078 1.1403 1.1403 1.3039 1.3039 1.3993 1.3993 1.5998 1.5998 1.7369 1.7369 4.5565 4.5565 4.6032 4.6032 6.1439 6.1439 6.2328 6.2328 7.2228 7.2228 k = 0.1000 0.1732-0.0000 ( 9871 PWs) bands (ev): -11.0151 -11.0151 -10.7531 -10.7531 -9.8057 -9.8057 -9.7978 -9.7978 -9.7281 -9.7281 -9.7176 -9.7176 -4.1169 -4.1169 -4.0885 -4.0885 -1.9489 -1.9489 -1.8479 -1.8479 -1.5078 -1.5078 -1.4923 -1.4923 -1.2705 -1.2705 0.0415 0.0415 0.4805 0.4805 0.6048 0.6048 0.7940 0.7940 0.8343 0.8343 1.0024 1.0024 1.1468 1.1468 1.3143 1.3143 1.4001 1.4001 1.5893 1.5893 1.7502 1.7502 4.5414 4.5414 4.5917 4.5917 6.1612 6.1612 6.2500 6.2500 7.2118 7.2118 k = 0.0889 0.1540-0.0000 ( 9861 PWs) bands (ev): -11.0233 -11.0233 -10.7553 -10.7553 -9.7958 -9.7958 -9.7906 -9.7906 -9.7268 -9.7268 -9.7175 -9.7175 -4.1286 -4.1286 -4.0993 -4.0993 -1.9531 -1.9531 -1.8525 -1.8525 -1.5186 -1.5186 -1.5031 -1.5031 -1.2841 -1.2841 0.0771 0.0771 0.4917 0.4917 0.5920 0.5920 0.8204 0.8204 0.8561 0.8561 0.9977 0.9977 1.1516 1.1516 1.3191 1.3191 1.3977 1.3977 1.5875 1.5875 1.7689 1.7689 4.5271 4.5271 4.5811 4.5811 6.1641 6.1641 6.2637 6.2637 7.2109 7.2109 k = 0.0778 0.1347-0.0000 ( 9869 PWs) bands (ev): -11.0305 -11.0305 -10.7574 -10.7574 -9.7866 -9.7866 -9.7834 -9.7834 -9.7259 -9.7259 -9.7179 -9.7179 -4.1392 -4.1392 -4.1090 -4.1090 -1.9574 -1.9574 -1.8568 -1.8568 -1.5284 -1.5284 -1.5125 -1.5125 -1.2960 -1.2960 0.1108 0.1108 0.4945 0.4945 0.5832 0.5832 0.8449 0.8449 0.8764 0.8764 0.9956 0.9956 1.1533 1.1533 1.3183 1.3183 1.3922 1.3922 1.5940 1.5940 1.7912 1.7912 4.5139 4.5139 4.5715 4.5715 6.1540 6.1540 6.2740 6.2740 7.2133 7.2133 k = 0.0667 0.1155-0.0000 ( 9861 PWs) bands (ev): -11.0369 -11.0369 -10.7594 -10.7594 -9.7783 -9.7783 -9.7762 -9.7762 -9.7254 -9.7254 -9.7187 -9.7187 -4.1487 -4.1487 -4.1176 -4.1176 -1.9615 -1.9615 -1.8606 -1.8606 -1.5372 -1.5372 -1.5204 -1.5204 -1.3062 -1.3062 0.1424 0.1424 0.4881 0.4881 0.5807 0.5807 0.8682 0.8682 0.8928 0.8928 0.9978 0.9978 1.1510 1.1510 1.3127 1.3127 1.3857 1.3857 1.6066 1.6066 1.8153 1.8153 4.5020 4.5020 4.5629 4.5629 6.1350 6.1350 6.2800 6.2800 7.2135 7.2135 k = 0.0556 0.0962-0.0000 ( 9859 PWs) bands (ev): -11.0424 -11.0424 -10.7612 -10.7612 -9.7710 -9.7710 -9.7692 -9.7692 -9.7254 -9.7254 -9.7200 -9.7200 -4.1569 -4.1569 -4.1251 -4.1251 -1.9654 -1.9654 -1.8640 -1.8640 -1.5447 -1.5447 -1.5268 -1.5268 -1.3147 -1.3147 0.1716 0.1716 0.4749 0.4749 0.5827 0.5827 0.8904 0.8904 0.9045 0.9045 1.0047 1.0047 1.1445 1.1445 1.3032 1.3032 1.3804 1.3804 1.6223 1.6223 1.8394 1.8394 4.4915 4.4915 4.5554 4.5554 6.1115 6.1115 6.2817 6.2817 7.2144 7.2144 k = 0.0444 0.0770-0.0000 ( 9859 PWs) bands (ev): -11.0470 -11.0470 -10.7627 -10.7627 -9.7646 -9.7646 -9.7625 -9.7625 -9.7258 -9.7258 -9.7217 -9.7217 -4.1638 -4.1638 -4.1313 -4.1313 -1.9688 -1.9688 -1.8669 -1.8669 -1.5510 -1.5510 -1.5319 -1.5319 -1.3215 -1.3215 0.1979 0.1979 0.4588 0.4588 0.5862 0.5862 0.9064 0.9064 0.9171 0.9171 1.0150 1.0150 1.1343 1.1343 1.2912 1.2912 1.3771 1.3771 1.6384 1.6384 1.8616 1.8616 4.4827 4.4827 4.5493 4.5493 6.0874 6.0874 6.2800 6.2800 7.2182 7.2182 k = 0.0333 0.0577-0.0000 ( 9859 PWs) bands (ev): -11.0505 -11.0505 -10.7639 -10.7639 -9.7591 -9.7591 -9.7567 -9.7567 -9.7266 -9.7266 -9.7237 -9.7237 -4.1692 -4.1692 -4.1362 -4.1362 -1.9717 -1.9717 -1.8692 -1.8692 -1.5558 -1.5558 -1.5357 -1.5357 -1.3268 -1.3268 0.2208 0.2208 0.4425 0.4425 0.5897 0.5897 0.9114 0.9114 0.9365 0.9365 1.0264 1.0264 1.1215 1.1215 1.2788 1.2788 1.3757 1.3757 1.6528 1.6528 1.8806 1.8806 4.4758 4.4758 4.5444 4.5444 6.0656 6.0656 6.2763 6.2763 7.2238 7.2238 k = 0.0222 0.0385-0.0000 ( 9861 PWs) bands (ev): -11.0531 -11.0531 -10.7648 -10.7648 -9.7545 -9.7545 -9.7519 -9.7519 -9.7277 -9.7277 -9.7256 -9.7256 -4.1731 -4.1731 -4.1397 -4.1397 -1.9738 -1.9738 -1.8709 -1.8709 -1.5594 -1.5594 -1.5384 -1.5384 -1.3305 -1.3305 0.2392 0.2392 0.4283 0.4283 0.5925 0.5925 0.9135 0.9135 0.9549 0.9549 1.0364 1.0364 1.1083 1.1083 1.2679 1.2679 1.3753 1.3753 1.6640 1.6640 1.8950 1.8950 4.4707 4.4707 4.5409 4.5409 6.0485 6.0485 6.2723 6.2723 7.2295 7.2295 k = 0.0111 0.0192-0.0000 ( 9855 PWs) bands (ev): -11.0546 -11.0546 -10.7654 -10.7654 -9.7515 -9.7515 -9.7484 -9.7484 -9.7290 -9.7290 -9.7270 -9.7270 -4.1754 -4.1754 -4.1418 -4.1418 -1.9751 -1.9751 -1.8720 -1.8720 -1.5615 -1.5615 -1.5399 -1.5399 -1.3327 -1.3327 0.2516 0.2516 0.4182 0.4182 0.5941 0.5941 0.9144 0.9144 0.9686 0.9686 1.0433 1.0433 1.0976 1.0976 1.2605 1.2605 1.3754 1.3754 1.6711 1.6711 1.9040 1.9040 4.4676 4.4676 4.5388 4.5388 6.0376 6.0376 6.2693 6.2693 7.2329 7.2329 k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -11.0551 -11.0551 -10.7656 -10.7656 -9.7504 -9.7504 -9.7471 -9.7471 -9.7296 -9.7296 -9.7275 -9.7275 -4.1762 -4.1762 -4.1425 -4.1425 -1.9756 -1.9756 -1.8723 -1.8723 -1.5622 -1.5622 -1.5404 -1.5404 -1.3334 -1.3334 0.2560 0.2560 0.4145 0.4145 0.5947 0.5947 0.9146 0.9146 0.9738 0.9738 1.0457 1.0457 1.0934 1.0934 1.2579 1.2579 1.3755 1.3755 1.6736 1.6736 1.9071 1.9071 4.4666 4.4666 4.5381 4.5381 6.0339 6.0339 6.2682 6.2682 7.2334 7.2334 k = 0.0000 0.0000 0.0000 ( 9863 PWs) bands (ev): -11.0551 -11.0551 -10.7656 -10.7656 -9.7504 -9.7504 -9.7471 -9.7471 -9.7296 -9.7296 -9.7275 -9.7275 -4.1762 -4.1762 -4.1425 -4.1425 -1.9756 -1.9756 -1.8723 -1.8723 -1.5622 -1.5622 -1.5404 -1.5404 -1.3334 -1.3334 0.2560 0.2560 0.4145 0.4145 0.5947 0.5947 0.9146 0.9146 0.9738 0.9738 1.0457 1.0457 1.0934 1.0934 1.2579 1.2579 1.3755 1.3755 1.6736 1.6736 1.9071 1.9071 4.4666 4.4666 4.5381 4.5381 6.0339 6.0339 6.2682 6.2682 7.2334 7.2335 k = 0.0000 0.0000 0.0219 ( 9845 PWs) bands (ev): -11.0547 -11.0547 -10.7659 -10.7659 -9.7503 -9.7503 -9.7471 -9.7471 -9.7297 -9.7297 -9.7275 -9.7275 -4.1762 -4.1762 -4.1426 -4.1426 -1.9757 -1.9757 -1.8727 -1.8727 -1.5610 -1.5610 -1.5406 -1.5406 -1.3330 -1.3330 0.2529 0.2529 0.4152 0.4152 0.5943 0.5943 0.9150 0.9150 0.9741 0.9741 1.0457 1.0457 1.0938 1.0938 1.2588 1.2588 1.3758 1.3758 1.6743 1.6743 1.9072 1.9072 4.4669 4.4669 4.5368 4.5368 6.0357 6.0357 6.2681 6.2681 7.2341 7.2341 k = 0.0000 0.0000 0.0438 ( 9881 PWs) bands (ev): -11.0537 -11.0537 -10.7671 -10.7671 -9.7502 -9.7502 -9.7470 -9.7470 -9.7297 -9.7297 -9.7276 -9.7276 -4.1763 -4.1763 -4.1429 -4.1429 -1.9761 -1.9761 -1.8740 -1.8740 -1.5576 -1.5576 -1.5411 -1.5411 -1.3318 -1.3318 0.2438 0.2438 0.4170 0.4170 0.5932 0.5932 0.9162 0.9162 0.9748 0.9748 1.0458 1.0458 1.0949 1.0949 1.2615 1.2615 1.3769 1.3769 1.6766 1.6766 1.9077 1.9077 4.4679 4.4679 4.5328 4.5328 6.0409 6.0409 6.2680 6.2680 7.2360 7.2360 k = 0.0000 0.0000 0.0657 ( 9881 PWs) bands (ev): -11.0520 -11.0520 -10.7691 -10.7691 -9.7501 -9.7501 -9.7469 -9.7469 -9.7298 -9.7298 -9.7277 -9.7277 -4.1764 -4.1764 -4.1432 -4.1432 -1.9767 -1.9767 -1.8760 -1.8760 -1.5523 -1.5523 -1.5419 -1.5419 -1.3295 -1.3295 0.2291 0.2291 0.4197 0.4197 0.5913 0.5913 0.9181 0.9181 0.9761 0.9761 1.0460 1.0460 1.0967 1.0967 1.2661 1.2661 1.3786 1.3786 1.6804 1.6804 1.9086 1.9086 4.4696 4.4696 4.5265 4.5265 6.0493 6.0493 6.2678 6.2678 7.2391 7.2392 k = 0.0000 0.0000 0.0876 ( 9863 PWs) bands (ev): -11.0496 -11.0496 -10.7718 -10.7718 -9.7499 -9.7499 -9.7467 -9.7467 -9.7300 -9.7300 -9.7279 -9.7279 -4.1765 -4.1765 -4.1438 -4.1438 -1.9775 -1.9775 -1.8787 -1.8787 -1.5454 -1.5454 -1.5431 -1.5431 -1.3257 -1.3257 0.2092 0.2092 0.4229 0.4229 0.5888 0.5888 0.9208 0.9208 0.9777 0.9777 1.0460 1.0460 1.0988 1.0988 1.2726 1.2726 1.3812 1.3812 1.6857 1.6857 1.9097 1.9097 4.4718 4.4718 4.5182 4.5182 6.0603 6.0603 6.2676 6.2676 7.2436 7.2436 k = 0.0000 0.0000 0.1095 ( 9845 PWs) bands (ev): -11.0465 -11.0465 -10.7753 -10.7753 -9.7496 -9.7496 -9.7464 -9.7464 -9.7302 -9.7302 -9.7280 -9.7280 -4.1766 -4.1766 -4.1444 -4.1444 -1.9785 -1.9785 -1.8822 -1.8822 -1.5444 -1.5444 -1.5375 -1.5375 -1.3198 -1.3198 0.1848 0.1848 0.4263 0.4263 0.5856 0.5856 0.9241 0.9241 0.9798 0.9798 1.0459 1.0459 1.1010 1.1010 1.2808 1.2808 1.3847 1.3847 1.6924 1.6924 1.9110 1.9110 4.4745 4.4745 4.5086 4.5086 6.0736 6.0736 6.2673 6.2673 7.2493 7.2493 k = 0.0000 0.0000 0.1314 ( 9845 PWs) bands (ev): -11.0428 -11.0428 -10.7795 -10.7795 -9.7493 -9.7493 -9.7461 -9.7461 -9.7304 -9.7304 -9.7283 -9.7283 -4.1767 -4.1767 -4.1453 -4.1453 -1.9796 -1.9796 -1.8863 -1.8863 -1.5460 -1.5460 -1.5294 -1.5294 -1.3110 -1.3110 0.1562 0.1562 0.4298 0.4298 0.5819 0.5819 0.9280 0.9280 0.9821 0.9821 1.0456 1.0456 1.1029 1.1029 1.2906 1.2906 1.3892 1.3892 1.7004 1.7004 1.9126 1.9126 4.4774 4.4774 4.4981 4.4981 6.0884 6.0884 6.2670 6.2670 7.2563 7.2575 k = 0.0000 0.0000 0.1533 ( 9851 PWs) bands (ev): -11.0385 -11.0385 -10.7844 -10.7844 -9.7489 -9.7489 -9.7458 -9.7458 -9.7307 -9.7307 -9.7285 -9.7285 -4.1768 -4.1768 -4.1462 -4.1462 -1.9808 -1.9808 -1.8910 -1.8910 -1.5478 -1.5478 -1.5220 -1.5220 -1.2986 -1.2986 0.1237 0.1237 0.4333 0.4333 0.5777 0.5777 0.9324 0.9324 0.9847 0.9847 1.0450 1.0450 1.1043 1.1043 1.3020 1.3020 1.3947 1.3947 1.7096 1.7096 1.9142 1.9142 4.4806 4.4806 4.4873 4.4873 6.1042 6.1042 6.2666 6.2666 7.2645 7.2645 k = 0.0000 0.0000 0.1752 ( 9875 PWs) bands (ev): -11.0335 -11.0335 -10.7900 -10.7900 -9.7485 -9.7485 -9.7454 -9.7454 -9.7310 -9.7310 -9.7288 -9.7288 -4.1768 -4.1768 -4.1473 -4.1473 -1.9821 -1.9821 -1.8962 -1.8962 -1.5496 -1.5496 -1.5159 -1.5159 -1.2818 -1.2818 0.0877 0.0877 0.4367 0.4367 0.5731 0.5731 0.9373 0.9373 0.9875 0.9875 1.0442 1.0442 1.1049 1.1049 1.3147 1.3147 1.4012 1.4012 1.7200 1.7200 1.9160 1.9160 4.4767 4.4767 4.4838 4.4838 6.1204 6.1204 6.2663 6.2663 7.2739 7.2740 k = 0.0000 0.0000 0.1971 ( 9851 PWs) bands (ev): -11.0279 -11.0279 -10.7963 -10.7963 -9.7480 -9.7480 -9.7449 -9.7449 -9.7314 -9.7314 -9.7292 -9.7292 -4.1768 -4.1768 -4.1485 -4.1485 -1.9834 -1.9834 -1.9018 -1.9018 -1.5514 -1.5514 -1.5116 -1.5116 -1.2602 -1.2602 0.0484 0.0484 0.4401 0.4401 0.5682 0.5682 0.9425 0.9425 0.9903 0.9903 1.0432 1.0432 1.1046 1.1046 1.3286 1.3286 1.4086 1.4086 1.7313 1.7313 1.9177 1.9177 4.4669 4.4669 4.4868 4.4868 6.1366 6.1366 6.2660 6.2660 7.2845 7.2845 k = 0.0000 0.0000 0.2190 ( 9839 PWs) bands (ev): -11.0217 -11.0217 -10.8031 -10.8031 -9.7474 -9.7474 -9.7444 -9.7444 -9.7318 -9.7318 -9.7296 -9.7296 -4.1768 -4.1768 -4.1498 -4.1498 -1.9845 -1.9845 -1.9077 -1.9077 -1.5532 -1.5532 -1.5093 -1.5093 -1.2336 -1.2336 0.0060 0.0060 0.4435 0.4435 0.5630 0.5630 0.9479 0.9479 0.9930 0.9930 1.0420 1.0420 1.1032 1.1032 1.3433 1.3433 1.4167 1.4167 1.7434 1.7434 1.9192 1.9192 4.4581 4.4581 4.4895 4.4895 6.1523 6.1523 6.2658 6.2658 7.2963 7.2964 k = 0.0000 0.0000 0.2409 ( 9887 PWs) bands (ev): -11.0151 -11.0151 -10.8105 -10.8105 -9.7469 -9.7469 -9.7439 -9.7439 -9.7322 -9.7322 -9.7300 -9.7300 -4.1767 -4.1767 -4.1512 -4.1512 -1.9856 -1.9856 -1.9139 -1.9139 -1.5549 -1.5549 -1.5089 -1.5089 -1.2022 -1.2022 -0.0392 -0.0392 0.4469 0.4469 0.5576 0.5576 0.9535 0.9535 0.9957 0.9957 1.0408 1.0408 1.1009 1.1009 1.3585 1.3585 1.4255 1.4255 1.7563 1.7563 1.9206 1.9206 4.4508 4.4508 4.4918 4.4918 6.1672 6.1672 6.2656 6.2656 7.3091 7.3091 k = 0.0000 0.0000 0.2628 ( 9881 PWs) bands (ev): -11.0078 -11.0078 -10.8184 -10.8184 -9.7463 -9.7463 -9.7433 -9.7433 -9.7327 -9.7327 -9.7304 -9.7304 -4.1765 -4.1765 -4.1526 -4.1526 -1.9865 -1.9865 -1.9202 -1.9202 -1.5564 -1.5564 -1.5101 -1.5101 -1.1664 -1.1664 -0.0871 -0.0871 0.4504 0.4504 0.5519 0.5519 0.9592 0.9592 0.9982 0.9982 1.0396 1.0396 1.0976 1.0976 1.3739 1.3739 1.4345 1.4345 1.7696 1.7696 1.9216 1.9216 4.4450 4.4450 4.4934 4.4934 6.1812 6.1812 6.2654 6.2654 7.3230 7.3230 k = 0.0000 0.0000 0.2847 ( 9899 PWs) bands (ev): -11.0001 -11.0001 -10.8268 -10.8268 -9.7457 -9.7457 -9.7427 -9.7427 -9.7332 -9.7332 -9.7309 -9.7309 -4.1762 -4.1762 -4.1542 -4.1542 -1.9871 -1.9871 -1.9267 -1.9267 -1.5577 -1.5577 -1.5127 -1.5127 -1.1266 -1.1266 -0.1372 -0.1372 0.4540 0.4540 0.5462 0.5462 0.9648 0.9648 1.0005 1.0005 1.0385 1.0385 1.0936 1.0936 1.3892 1.3892 1.4435 1.4435 1.7832 1.7832 1.9222 1.9222 4.4409 4.4409 4.4943 4.4943 6.1941 6.1941 6.2653 6.2653 7.3377 7.3382 k = 0.0000 0.0000 0.3066 ( 9899 PWs) bands (ev): -10.9920 -10.9920 -10.8356 -10.8356 -9.7450 -9.7450 -9.7421 -9.7421 -9.7338 -9.7338 -9.7315 -9.7315 -4.1758 -4.1758 -4.1557 -4.1557 -1.9875 -1.9875 -1.9330 -1.9330 -1.5586 -1.5586 -1.5161 -1.5161 -1.0831 -1.0831 -0.1895 -0.1895 0.4577 0.4577 0.5404 0.5404 0.9703 0.9703 1.0025 1.0025 1.0377 1.0377 1.0889 1.0889 1.4042 1.4042 1.4523 1.4523 1.7969 1.7969 1.9222 1.9222 4.4386 4.4386 4.4943 4.4943 6.2058 6.2058 6.2652 6.2652 7.3531 7.3531 k = 0.0000 0.0000 0.3285 ( 9880 PWs) bands (ev): -10.9834 -10.9834 -10.8448 -10.8448 -9.7443 -9.7443 -9.7414 -9.7414 -9.7344 -9.7344 -9.7320 -9.7320 -4.1752 -4.1752 -4.1573 -4.1573 -1.9874 -1.9874 -1.9393 -1.9393 -1.5592 -1.5592 -1.5202 -1.5202 -1.0365 -1.0365 -0.2437 -0.2437 0.4616 0.4616 0.5345 0.5345 0.9756 0.9756 1.0041 1.0041 1.0373 1.0373 1.0838 1.0838 1.4185 1.4185 1.4604 1.4604 1.8106 1.8106 1.9215 1.9215 4.4379 4.4379 4.4935 4.4935 6.2162 6.2162 6.2650 6.2650 7.3691 7.3691 k = 0.0000 0.0000 0.3504 ( 9910 PWs) bands (ev): -10.9744 -10.9744 -10.8543 -10.8543 -9.7436 -9.7436 -9.7407 -9.7407 -9.7350 -9.7350 -9.7326 -9.7326 -4.1746 -4.1746 -4.1590 -4.1590 -1.9870 -1.9870 -1.9454 -1.9454 -1.5593 -1.5593 -1.5246 -1.5246 -0.9871 -0.9871 -0.2995 -0.2995 0.4656 0.4656 0.5285 0.5285 0.9806 0.9806 1.0052 1.0052 1.0373 1.0373 1.0784 1.0784 1.4319 1.4319 1.4677 1.4677 1.8240 1.8240 1.9201 1.9201 4.4388 4.4388 4.4917 4.4917 6.2254 6.2254 6.2648 6.2648 7.3855 7.3855 k = 0.0000 0.0000 0.3723 ( 9928 PWs) bands (ev): -10.9652 -10.9652 -10.8641 -10.8641 -9.7429 -9.7429 -9.7401 -9.7401 -9.7356 -9.7356 -9.7332 -9.7332 -4.1738 -4.1738 -4.1606 -4.1606 -1.9862 -1.9862 -1.9513 -1.9513 -1.5590 -1.5590 -1.5293 -1.5293 -0.9353 -0.9353 -0.3565 -0.3565 0.4698 0.4698 0.5226 0.5226 0.9853 0.9853 1.0060 1.0060 1.0377 1.0377 1.0729 1.0729 1.4441 1.4441 1.4739 1.4739 1.8370 1.8370 1.9177 1.9177 4.4410 4.4410 4.4891 4.4891 6.2334 6.2334 6.2645 6.2645 7.4019 7.4019 k = 0.0000 0.0000 0.3942 ( 9952 PWs) bands (ev): -10.9556 -10.9556 -10.8741 -10.8741 -9.7421 -9.7421 -9.7394 -9.7394 -9.7363 -9.7363 -9.7338 -9.7338 -4.1729 -4.1729 -4.1622 -4.1622 -1.9849 -1.9849 -1.9568 -1.9568 -1.5582 -1.5582 -1.5339 -1.5339 -0.8814 -0.8814 -0.4147 -0.4147 0.4743 0.4743 0.5167 0.5167 0.9896 0.9896 1.0063 1.0063 1.0388 1.0388 1.0675 1.0675 1.4549 1.4549 1.4787 1.4787 1.8494 1.8494 1.9144 1.9144 4.4444 4.4444 4.4855 4.4855 6.2403 6.2403 6.2639 6.2639 7.4181 7.4181 k = 0.0000 0.0000 0.4161 ( 9946 PWs) bands (ev): -10.9457 -10.9457 -10.8843 -10.8843 -9.7414 -9.7414 -9.7387 -9.7387 -9.7370 -9.7370 -9.7345 -9.7345 -4.1719 -4.1719 -4.1638 -4.1638 -1.9832 -1.9832 -1.9619 -1.9619 -1.5568 -1.5568 -1.5383 -1.5383 -0.8258 -0.8258 -0.4736 -0.4736 0.4789 0.4789 0.5109 0.5109 0.9935 0.9935 1.0060 1.0060 1.0404 1.0404 1.0623 1.0623 1.4642 1.4642 1.4820 1.4820 1.8611 1.8611 1.9101 1.9101 4.4488 4.4488 4.4812 4.4812 6.2460 6.2460 6.2630 6.2630 7.4337 7.4337 k = 0.0000 0.0000 0.4380 ( 9934 PWs) bands (ev): -10.9357 -10.9357 -10.8946 -10.8946 -9.7406 -9.7406 -9.7379 -9.7379 -9.7377 -9.7377 -9.7351 -9.7351 -4.1708 -4.1708 -4.1653 -4.1653 -1.9809 -1.9809 -1.9667 -1.9667 -1.5550 -1.5550 -1.5425 -1.5425 -0.7688 -0.7688 -0.5329 -0.5329 0.4838 0.4838 0.5052 0.5052 0.9969 0.9969 1.0053 1.0053 1.0426 1.0426 1.0574 1.0574 1.4718 1.4718 1.4837 1.4837 1.8719 1.8719 1.9047 1.9047 4.4539 4.4539 4.4763 4.4763 6.2508 6.2508 6.2618 6.2618 7.4485 7.4485 k = 0.0000 0.0000 0.4599 ( 9922 PWs) bands (ev): -10.9255 -10.9255 -10.9049 -10.9049 -9.7399 -9.7399 -9.7384 -9.7384 -9.7372 -9.7372 -9.7358 -9.7358 -4.1696 -4.1696 -4.1668 -4.1668 -1.9781 -1.9781 -1.9710 -1.9710 -1.5526 -1.5526 -1.5463 -1.5463 -0.7106 -0.7106 -0.5924 -0.5924 0.4889 0.4889 0.4996 0.4996 0.9998 0.9998 1.0040 1.0040 1.0455 1.0455 1.0529 1.0529 1.4776 1.4776 1.4835 1.4835 1.8817 1.8817 1.8981 1.8981 4.4595 4.4595 4.4709 4.4709 6.2546 6.2546 6.2600 6.2600 7.4620 7.4620 k = 0.0000 0.0000 0.4818 ( 9916 PWs) bands (ev): -10.9152 -10.9152 -10.9152 -10.9152 -9.7391 -9.7391 -9.7391 -9.7391 -9.7365 -9.7365 -9.7365 -9.7365 -4.1682 -4.1682 -4.1682 -4.1682 -1.9748 -1.9748 -1.9748 -1.9748 -1.5497 -1.5497 -1.5497 -1.5497 -0.6518 -0.6518 -0.6518 -0.6518 0.4941 0.4941 0.4941 0.4941 1.0021 1.0021 1.0021 1.0021 1.0489 1.0489 1.0489 1.0489 1.4815 1.4815 1.4815 1.4815 1.8905 1.8905 1.8905 1.8905 4.4652 4.4652 4.4652 4.4652 6.2577 6.2577 6.2577 6.2577 7.4742 7.4742 k = 0.0000 0.0000 0.4818 ( 9916 PWs) bands (ev): -10.9152 -10.9152 -10.9152 -10.9152 -9.7391 -9.7391 -9.7391 -9.7391 -9.7365 -9.7365 -9.7365 -9.7365 -4.1682 -4.1682 -4.1682 -4.1682 -1.9748 -1.9748 -1.9748 -1.9748 -1.5497 -1.5497 -1.5497 -1.5497 -0.6518 -0.6518 -0.6518 -0.6518 0.4941 0.4941 0.4941 0.4941 1.0021 1.0021 1.0021 1.0021 1.0489 1.0489 1.0489 1.0489 1.4815 1.4815 1.4815 1.4815 1.8905 1.8905 1.8905 1.8905 4.4652 4.4652 4.4652 4.4652 6.2577 6.2577 6.2577 6.2577 7.4742 7.4742 k = 0.0192 0.0111 0.4818 ( 9926 PWs) bands (ev): -10.9149 -10.9149 -10.9149 -10.9149 -9.7395 -9.7395 -9.7395 -9.7395 -9.7368 -9.7368 -9.7368 -9.7368 -4.1675 -4.1675 -4.1675 -4.1675 -1.9743 -1.9743 -1.9743 -1.9743 -1.5492 -1.5492 -1.5492 -1.5492 -0.6514 -0.6514 -0.6514 -0.6514 0.4947 0.4947 0.4947 0.4947 0.9990 0.9990 0.9992 0.9992 1.0501 1.0501 1.0504 1.0504 1.4807 1.4807 1.4808 1.4808 1.8883 1.8883 1.8883 1.8883 4.4659 4.4659 4.4659 4.4659 6.2590 6.2590 6.2591 6.2591 7.4730 7.4733 k = 0.0385 0.0222 0.4818 ( 9940 PWs) bands (ev): -10.9137 -10.9137 -10.9137 -10.9137 -9.7407 -9.7407 -9.7406 -9.7406 -9.7377 -9.7377 -9.7377 -9.7377 -4.1653 -4.1653 -4.1653 -4.1653 -1.9728 -1.9728 -1.9727 -1.9727 -1.5479 -1.5479 -1.5478 -1.5478 -0.6504 -0.6504 -0.6504 -0.6504 0.4961 0.4961 0.4962 0.4962 0.9901 0.9901 0.9915 0.9915 1.0527 1.0527 1.0540 1.0540 1.4784 1.4784 1.4787 1.4787 1.8817 1.8817 1.8821 1.8821 4.4681 4.4681 4.4682 4.4682 6.2628 6.2628 6.2632 6.2632 7.4689 7.4689 k = 0.0577 0.0333 0.4818 ( 9932 PWs) bands (ev): -10.9119 -10.9119 -10.9119 -10.9119 -9.7429 -9.7429 -9.7428 -9.7428 -9.7388 -9.7388 -9.7388 -9.7388 -4.1616 -4.1616 -4.1615 -4.1615 -1.9705 -1.9705 -1.9702 -1.9702 -1.5456 -1.5456 -1.5454 -1.5454 -0.6487 -0.6487 -0.6487 -0.6487 0.4982 0.4982 0.4986 0.4986 0.9768 0.9768 0.9808 0.9808 1.0552 1.0552 1.0588 1.0588 1.4745 1.4745 1.4753 1.4753 1.8710 1.8710 1.8722 1.8722 4.4718 4.4718 4.4718 4.4718 6.2681 6.2681 6.2695 6.2695 7.4625 7.4625 k = 0.0769 0.0444 0.4818 ( 9916 PWs) bands (ev): -10.9093 -10.9093 -10.9093 -10.9093 -9.7462 -9.7462 -9.7461 -9.7461 -9.7401 -9.7401 -9.7400 -9.7400 -4.1565 -4.1565 -4.1564 -4.1564 -1.9674 -1.9674 -1.9667 -1.9667 -1.5424 -1.5424 -1.5417 -1.5417 -0.6465 -0.6465 -0.6465 -0.6465 0.5007 0.5007 0.5017 0.5017 0.9600 0.9600 0.9679 0.9679 1.0568 1.0568 1.0638 1.0638 1.4687 1.4687 1.4708 1.4708 1.8567 1.8567 1.8595 1.8595 4.4768 4.4768 4.4769 4.4769 6.2737 6.2737 6.2771 6.2771 7.4553 7.4553 k = 0.0962 0.0555 0.4818 ( 9900 PWs) bands (ev): -10.9060 -10.9060 -10.9060 -10.9060 -9.7506 -9.7506 -9.7505 -9.7505 -9.7416 -9.7416 -9.7415 -9.7415 -4.1500 -4.1500 -4.1499 -4.1499 -1.9637 -1.9637 -1.9624 -1.9624 -1.5381 -1.5381 -1.5369 -1.5369 -0.6438 -0.6438 -0.6438 -0.6438 0.5031 0.5031 0.5050 0.5050 0.9402 0.9402 0.9534 0.9534 1.0573 1.0573 1.0687 1.0687 1.4611 1.4611 1.4652 1.4652 1.8394 1.8394 1.8447 1.8447 4.4831 4.4831 4.4832 4.4832 6.2784 6.2784 6.2846 6.2846 7.4477 7.4477 k = 0.1154 0.0666 0.4818 ( 9900 PWs) bands (ev): -10.9021 -10.9021 -10.9021 -10.9021 -9.7559 -9.7559 -9.7557 -9.7557 -9.7433 -9.7433 -9.7432 -9.7432 -4.1422 -4.1422 -4.1421 -4.1421 -1.9595 -1.9595 -1.9574 -1.9574 -1.5327 -1.5327 -1.5306 -1.5306 -0.6407 -0.6407 -0.6406 -0.6406 0.5049 0.5049 0.5083 0.5083 0.9179 0.9179 0.9377 0.9377 1.0567 1.0567 1.0735 1.0735 1.4514 1.4514 1.4586 1.4586 1.8199 1.8199 1.8289 1.8289 4.4907 4.4907 4.4908 4.4908 6.2807 6.2807 6.2909 6.2909 7.4401 7.4401 k = 0.1346 0.0777 0.4818 ( 9894 PWs) bands (ev): -10.8975 -10.8975 -10.8975 -10.8975 -9.7620 -9.7620 -9.7618 -9.7618 -9.7452 -9.7452 -9.7451 -9.7451 -4.1332 -4.1332 -4.1330 -4.1330 -1.9551 -1.9551 -1.9518 -1.9518 -1.5260 -1.5260 -1.5228 -1.5228 -0.6373 -0.6373 -0.6372 -0.6372 0.5056 0.5056 0.5110 0.5110 0.8934 0.8934 0.9210 0.9210 1.0550 1.0550 1.0783 1.0783 1.4395 1.4395 1.4512 1.4512 1.7994 1.7994 1.8131 1.8131 4.4993 4.4993 4.4996 4.4996 6.2794 6.2794 6.2944 6.2944 7.4324 7.4324 k = 0.1538 0.0888 0.4818 ( 9890 PWs) bands (ev): -10.8924 -10.8924 -10.8924 -10.8924 -9.7689 -9.7689 -9.7687 -9.7687 -9.7473 -9.7473 -9.7472 -9.7472 -4.1231 -4.1231 -4.1229 -4.1229 -1.9504 -1.9504 -1.9459 -1.9459 -1.5181 -1.5181 -1.5135 -1.5135 -0.6338 -0.6338 -0.6336 -0.6336 0.5045 0.5045 0.5126 0.5126 0.8672 0.8672 0.9036 0.9036 1.0524 1.0524 1.0831 1.0831 1.4253 1.4253 1.4429 1.4429 1.7788 1.7788 1.7984 1.7984 4.5089 4.5089 4.5093 4.5093 6.2737 6.2737 6.2943 6.2943 7.4243 7.4243 k = 0.1731 0.0999 0.4818 ( 9888 PWs) bands (ev): -10.8868 -10.8868 -10.8868 -10.8868 -9.7765 -9.7765 -9.7763 -9.7763 -9.7496 -9.7496 -9.7494 -9.7494 -4.1121 -4.1121 -4.1117 -4.1117 -1.9457 -1.9457 -1.9396 -1.9396 -1.5088 -1.5088 -1.5028 -1.5028 -0.6303 -0.6303 -0.6300 -0.6300 0.5013 0.5013 0.5127 0.5127 0.8396 0.8396 0.8856 0.8856 1.0489 1.0489 1.0880 1.0880 1.4089 1.4089 1.4338 1.4338 1.7593 1.7593 1.7856 1.7856 4.5194 4.5194 4.5199 4.5199 6.2633 6.2633 6.2898 6.2898 7.4156 7.4156 k = 0.1923 0.1110 0.4818 ( 9898 PWs) bands (ev): -10.8807 -10.8807 -10.8807 -10.8807 -9.7847 -9.7847 -9.7845 -9.7845 -9.7520 -9.7520 -9.7518 -9.7518 -4.1002 -4.1002 -4.0997 -4.0997 -1.9409 -1.9409 -1.9331 -1.9331 -1.4984 -1.4984 -1.4906 -1.4906 -0.6268 -0.6268 -0.6264 -0.6264 0.4956 0.4956 0.5106 0.5106 0.8114 0.8114 0.8672 0.8672 1.0447 1.0447 1.0928 1.0928 1.3905 1.3905 1.4240 1.4240 1.7420 1.7420 1.7755 1.7755 4.5305 4.5305 4.5311 4.5311 6.2482 6.2482 6.2807 6.2807 7.4059 7.4059 k = 0.2115 0.1221 0.4818 ( 9906 PWs) bands (ev): -10.8742 -10.8742 -10.8742 -10.8742 -9.7933 -9.7933 -9.7931 -9.7931 -9.7545 -9.7545 -9.7543 -9.7543 -4.0875 -4.0875 -4.0869 -4.0869 -1.9360 -1.9360 -1.9265 -1.9265 -1.4868 -1.4868 -1.4773 -1.4773 -0.6236 -0.6236 -0.6230 -0.6230 0.4872 0.4872 0.5062 0.5062 0.7832 0.7832 0.8484 0.8484 1.0396 1.0396 1.0974 1.0974 1.3704 1.3704 1.4135 1.4135 1.7279 1.7279 1.7684 1.7684 4.5421 4.5421 4.5429 4.5429 6.2288 6.2288 6.2670 6.2670 7.3950 7.3950 k = 0.2308 0.1332 0.4818 ( 9886 PWs) bands (ev): -10.8674 -10.8674 -10.8674 -10.8674 -9.8024 -9.8024 -9.8022 -9.8022 -9.7571 -9.7571 -9.7569 -9.7569 -4.0744 -4.0744 -4.0736 -4.0736 -1.9311 -1.9311 -1.9198 -1.9198 -1.4743 -1.4743 -1.4632 -1.4632 -0.6206 -0.6206 -0.6199 -0.6199 0.4764 0.4764 0.4991 0.4991 0.7558 0.7558 0.8295 0.8295 1.0336 1.0336 1.1013 1.1013 1.3494 1.3494 1.4023 1.4023 1.7178 1.7178 1.7647 1.7647 4.5541 4.5541 4.5550 4.5550 6.2060 6.2060 6.2492 6.2492 7.3828 7.3828 k = 0.2500 0.1443 0.4818 ( 9880 PWs) bands (ev): -10.8604 -10.8604 -10.8604 -10.8604 -9.8117 -9.8117 -9.8115 -9.8115 -9.7597 -9.7597 -9.7595 -9.7595 -4.0608 -4.0608 -4.0600 -4.0600 -1.9260 -1.9260 -1.9131 -1.9131 -1.4612 -1.4612 -1.4484 -1.4484 -0.6180 -0.6180 -0.6171 -0.6171 0.4633 0.4633 0.4892 0.4892 0.7297 0.7297 0.8103 0.8103 1.0266 1.0266 1.1039 1.1039 1.3283 1.3283 1.3908 1.3908 1.7122 1.7122 1.7643 1.7643 4.5662 4.5662 4.5673 4.5673 6.1805 6.1805 6.2278 6.2278 7.3692 7.3692 k = 0.2692 0.1554 0.4818 ( 9876 PWs) bands (ev): -10.8532 -10.8532 -10.8532 -10.8532 -9.8211 -9.8211 -9.8209 -9.8209 -9.7623 -9.7623 -9.7621 -9.7621 -4.0471 -4.0471 -4.0462 -4.0462 -1.9208 -1.9208 -1.9064 -1.9064 -1.4478 -1.4478 -1.4336 -1.4336 -0.6158 -0.6158 -0.6146 -0.6146 0.4486 0.4486 0.4768 0.4768 0.7055 0.7055 0.7909 0.7909 1.0185 1.0185 1.1043 1.1043 1.3083 1.3083 1.3790 1.3790 1.7114 1.7114 1.7670 1.7670 4.5782 4.5782 4.5794 4.5795 6.1532 6.1532 6.2037 6.2037 7.3542 7.3542 k = 0.2885 0.1665 0.4818 ( 9888 PWs) bands (ev): -10.8461 -10.8461 -10.8461 -10.8461 -9.8305 -9.8305 -9.8304 -9.8304 -9.7648 -9.7648 -9.7646 -9.7646 -4.0334 -4.0334 -4.0324 -4.0324 -1.9152 -1.9152 -1.8996 -1.8996 -1.4345 -1.4345 -1.4191 -1.4191 -0.6139 -0.6139 -0.6125 -0.6125 0.4329 0.4329 0.4622 0.4622 0.6837 0.6837 0.7716 0.7716 1.0092 1.0092 1.1015 1.1015 1.2907 1.2907 1.3672 1.3672 1.7150 1.7150 1.7724 1.7724 4.5900 4.5900 4.5914 4.5914 6.1251 6.1251 6.1776 6.1776 7.3381 7.3381 k = 0.3077 0.1776 0.4818 ( 9892 PWs) bands (ev): -10.8390 -10.8390 -10.8390 -10.8390 -9.8398 -9.8398 -9.8397 -9.8397 -9.7673 -9.7673 -9.7671 -9.7671 -4.0200 -4.0200 -4.0189 -4.0189 -1.9093 -1.9093 -1.8928 -1.8928 -1.4216 -1.4216 -1.4054 -1.4054 -0.6122 -0.6122 -0.6106 -0.6106 0.4167 0.4167 0.4460 0.4460 0.6643 0.6643 0.7523 0.7523 0.9990 0.9990 1.0947 1.0947 1.2766 1.2766 1.3558 1.3558 1.7227 1.7227 1.7802 1.7802 4.6014 4.6014 4.6029 4.6029 6.0970 6.0970 6.1503 6.1503 7.3211 7.3211 k = 0.3269 0.1887 0.4818 ( 9888 PWs) bands (ev): -10.8321 -10.8321 -10.8321 -10.8321 -9.8488 -9.8488 -9.8487 -9.8487 -9.7696 -9.7696 -9.7694 -9.7694 -4.0070 -4.0070 -4.0058 -4.0058 -1.9031 -1.9031 -1.8860 -1.8860 -1.4095 -1.4095 -1.3928 -1.3928 -0.6108 -0.6108 -0.6090 -0.6090 0.4008 0.4008 0.4291 0.4291 0.6476 0.6476 0.7333 0.7333 0.9880 0.9880 1.0836 1.0836 1.2666 1.2666 1.3449 1.3449 1.7337 1.7337 1.7896 1.7896 4.6123 4.6123 4.6138 4.6138 6.0696 6.0696 6.1224 6.1224 7.3036 7.3036 k = 0.3462 0.1999 0.4818 ( 9890 PWs) bands (ev): -10.8255 -10.8255 -10.8255 -10.8255 -9.8574 -9.8574 -9.8573 -9.8573 -9.7718 -9.7718 -9.7716 -9.7716 -3.9946 -3.9946 -3.9934 -3.9934 -1.8965 -1.8965 -1.8794 -1.8794 -1.3985 -1.3985 -1.3818 -1.3818 -0.6095 -0.6095 -0.6075 -0.6075 0.3856 0.3856 0.4121 0.4121 0.6333 0.6333 0.7147 0.7147 0.9768 0.9768 1.0687 1.0687 1.2606 1.2606 1.3346 1.3346 1.7473 1.7473 1.8001 1.8001 4.6223 4.6223 4.6239 4.6239 6.0437 6.0437 6.0947 6.0947 7.2860 7.2860 k = 0.3654 0.2110 0.4818 ( 9900 PWs) bands (ev): -10.8194 -10.8194 -10.8194 -10.8194 -9.8654 -9.8654 -9.8653 -9.8653 -9.7738 -9.7738 -9.7736 -9.7736 -3.9831 -3.9831 -3.9820 -3.9820 -1.8898 -1.8898 -1.8731 -1.8731 -1.3889 -1.3889 -1.3726 -1.3726 -0.6082 -0.6082 -0.6061 -0.6061 0.3716 0.3716 0.3956 0.3956 0.6215 0.6215 0.6968 0.6968 0.9659 0.9659 1.0511 1.0511 1.2579 1.2579 1.3251 1.3251 1.7625 1.7625 1.8111 1.8111 4.6315 4.6315 4.6331 4.6331 6.0199 6.0199 6.0679 6.0679 7.2688 7.2688 k = 0.3846 0.2221 0.4818 ( 9894 PWs) bands (ev): -10.8138 -10.8138 -10.8138 -10.8138 -9.8727 -9.8727 -9.8726 -9.8726 -9.7756 -9.7756 -9.7754 -9.7754 -3.9727 -3.9727 -3.9716 -3.9716 -1.8829 -1.8829 -1.8671 -1.8671 -1.3806 -1.3806 -1.3653 -1.3653 -0.6068 -0.6068 -0.6047 -0.6047 0.3592 0.3592 0.3803 0.3803 0.6123 0.6123 0.6799 0.6799 0.9559 0.9559 1.0322 1.0322 1.2576 1.2576 1.3163 1.3163 1.7784 1.7784 1.8217 1.8217 4.6397 4.6397 4.6413 4.6413 5.9988 5.9988 6.0425 6.0425 7.2515 7.2515 k = 0.4038 0.2332 0.4818 ( 9890 PWs) bands (ev): -10.8088 -10.8088 -10.8088 -10.8088 -9.8791 -9.8791 -9.8790 -9.8790 -9.7771 -9.7771 -9.7770 -9.7770 -3.9634 -3.9634 -3.9625 -3.9625 -1.8761 -1.8761 -1.8619 -1.8619 -1.3738 -1.3738 -1.3600 -1.3600 -0.6054 -0.6054 -0.6033 -0.6033 0.3486 0.3486 0.3666 0.3666 0.6055 0.6055 0.6640 0.6640 0.9474 0.9474 1.0131 1.0131 1.2588 1.2588 1.3082 1.3082 1.7942 1.7942 1.8314 1.8314 4.6469 4.6469 4.6483 4.6483 5.9808 5.9808 6.0191 6.0191 7.2355 7.2355 k = 0.4231 0.2443 0.4818 ( 9896 PWs) bands (ev): -10.8046 -10.8046 -10.8046 -10.8046 -9.8845 -9.8845 -9.8844 -9.8844 -9.7784 -9.7784 -9.7783 -9.7783 -3.9556 -3.9556 -3.9548 -3.9548 -1.8697 -1.8697 -1.8575 -1.8575 -1.3684 -1.3684 -1.3565 -1.3565 -0.6039 -0.6039 -0.6021 -0.6021 0.3401 0.3401 0.3547 0.3547 0.6012 0.6012 0.6495 0.6495 0.9409 0.9409 0.9948 0.9948 1.2612 1.2612 1.3007 1.3007 1.8091 1.8091 1.8395 1.8395 4.6528 4.6528 4.6541 4.6541 5.9664 5.9665 5.9984 5.9984 7.2220 7.2220 k = 0.4423 0.2554 0.4818 ( 9904 PWs) bands (ev): -10.8012 -10.8012 -10.8012 -10.8012 -9.8889 -9.8889 -9.8888 -9.8888 -9.7794 -9.7794 -9.7794 -9.7794 -3.9494 -3.9494 -3.9487 -3.9487 -1.8639 -1.8639 -1.8542 -1.8542 -1.3640 -1.3640 -1.3546 -1.3546 -0.6024 -0.6024 -0.6010 -0.6010 0.3337 0.3337 0.3448 0.3448 0.5994 0.5994 0.6365 0.6365 0.9370 0.9370 0.9782 0.9782 1.2643 1.2643 1.2940 1.2940 1.8223 1.8223 1.8456 1.8456 4.6576 4.6576 4.6586 4.6586 5.9559 5.9559 5.9806 5.9806 7.2112 7.2112 k = 0.4615 0.2665 0.4818 ( 9908 PWs) bands (ev): -10.7987 -10.7987 -10.7987 -10.7987 -9.8920 -9.8920 -9.8920 -9.8920 -9.7802 -9.7802 -9.7801 -9.7801 -3.9448 -3.9448 -3.9443 -3.9443 -1.8589 -1.8589 -1.8522 -1.8522 -1.3606 -1.3606 -1.3541 -1.3541 -0.6012 -0.6012 -0.6001 -0.6001 0.3297 0.3297 0.3371 0.3371 0.6000 0.6000 0.6252 0.6252 0.9360 0.9360 0.9639 0.9639 1.2681 1.2681 1.2878 1.2878 1.8333 1.8333 1.8490 1.8490 4.6610 4.6610 4.6617 4.6617 5.9496 5.9496 5.9664 5.9664 7.2036 7.2036 k = 0.4808 0.2776 0.4818 ( 9904 PWs) bands (ev): -10.7972 -10.7972 -10.7972 -10.7972 -9.8939 -9.8939 -9.8939 -9.8939 -9.7806 -9.7806 -9.7806 -9.7806 -3.9419 -3.9419 -3.9417 -3.9417 -1.8551 -1.8551 -1.8517 -1.8517 -1.3579 -1.3579 -1.3546 -1.3546 -0.6003 -0.6003 -0.5997 -0.5997 0.3279 0.3279 0.3317 0.3317 0.6030 0.6030 0.6158 0.6158 0.9381 0.9381 0.9522 0.9522 1.2723 1.2723 1.2821 1.2821 1.8417 1.8417 1.8496 1.8496 4.6632 4.6632 4.6636 4.6636 5.9474 5.9474 5.9560 5.9560 7.1991 7.1991 k = 0.5000 0.2887 0.4818 ( 9908 PWs) bands (ev): -10.7967 -10.7967 -10.7967 -10.7967 -9.8946 -9.8946 -9.8946 -9.8946 -9.7808 -9.7808 -9.7808 -9.7808 -3.9409 -3.9409 -3.9409 -3.9409 -1.8526 -1.8526 -1.8526 -1.8526 -1.3559 -1.3559 -1.3559 -1.3559 -0.5998 -0.5998 -0.5998 -0.5998 0.3286 0.3286 0.3286 0.3286 0.6083 0.6083 0.6083 0.6083 0.9436 0.9436 0.9436 0.9436 1.2770 1.2770 1.2770 1.2770 1.8472 1.8472 1.8472 1.8472 4.6641 4.6641 4.6641 4.6641 5.9496 5.9496 5.9496 5.9496 7.1980 7.1980 k = 0.5000 0.2887 0.4818 ( 9908 PWs) bands (ev): -10.7967 -10.7967 -10.7967 -10.7967 -9.8946 -9.8946 -9.8946 -9.8946 -9.7808 -9.7808 -9.7808 -9.7808 -3.9409 -3.9409 -3.9409 -3.9409 -1.8526 -1.8526 -1.8526 -1.8526 -1.3559 -1.3559 -1.3559 -1.3559 -0.5998 -0.5998 -0.5998 -0.5998 0.3286 0.3286 0.3286 0.3286 0.6083 0.6083 0.6083 0.6083 0.9436 0.9436 0.9436 0.9436 1.2770 1.2770 1.2770 1.2770 1.8472 1.8472 1.8472 1.8472 4.6641 4.6641 4.6641 4.6641 5.9496 5.9496 5.9496 5.9496 7.1980 7.1980 k = 0.4889 0.3079 0.4818 ( 9908 PWs) bands (ev): -10.7966 -10.7966 -10.7965 -10.7965 -9.8945 -9.8945 -9.8944 -9.8944 -9.7812 -9.7812 -9.7810 -9.7810 -3.9408 -3.9408 -3.9400 -3.9400 -1.8564 -1.8564 -1.8484 -1.8484 -1.3595 -1.3595 -1.3550 -1.3550 -0.6010 -0.6010 -0.5969 -0.5969 0.3270 0.3270 0.3300 0.3300 0.6087 0.6087 0.6091 0.6091 0.9392 0.9392 0.9472 0.9472 1.2761 1.2761 1.2763 1.2763 1.8455 1.8455 1.8503 1.8503 4.6645 4.6645 4.6646 4.6646 5.9434 5.9434 5.9481 5.9481 7.2017 7.2017 k = 0.4778 0.3272 0.4818 ( 9900 PWs) bands (ev): -10.7961 -10.7961 -10.7961 -10.7961 -9.8942 -9.8942 -9.8939 -9.8939 -9.7825 -9.7825 -9.7821 -9.7821 -3.9396 -3.9396 -3.9379 -3.9379 -1.8598 -1.8598 -1.8438 -1.8438 -1.3656 -1.3656 -1.3565 -1.3565 -0.6006 -0.6006 -0.5924 -0.5924 0.3252 0.3252 0.3311 0.3311 0.6103 0.6103 0.6110 0.6110 0.9341 0.9341 0.9502 0.9502 1.2736 1.2736 1.2743 1.2743 1.8451 1.8451 1.8546 1.8546 4.6660 4.6660 4.6661 4.6661 5.9299 5.9299 5.9393 5.9393 7.2132 7.2132 k = 0.4667 0.3464 0.4818 ( 9892 PWs) bands (ev): -10.7954 -10.7954 -10.7953 -10.7953 -9.8937 -9.8937 -9.8932 -9.8932 -9.7845 -9.7845 -9.7839 -9.7839 -3.9374 -3.9374 -3.9349 -3.9349 -1.8628 -1.8628 -1.8387 -1.8387 -1.3742 -1.3742 -1.3604 -1.3604 -0.5987 -0.5987 -0.5865 -0.5865 0.3232 0.3232 0.3322 0.3322 0.6131 0.6131 0.6140 0.6140 0.9283 0.9283 0.9526 0.9526 1.2694 1.2694 1.2711 1.2711 1.8461 1.8461 1.8600 1.8600 4.6683 4.6683 4.6684 4.6684 5.9102 5.9102 5.9239 5.9239 7.2318 7.2318 k = 0.4556 0.3657 0.4818 ( 9904 PWs) bands (ev): -10.7944 -10.7944 -10.7943 -10.7943 -9.8930 -9.8930 -9.8923 -9.8923 -9.7871 -9.7871 -9.7863 -9.7863 -3.9343 -3.9343 -3.9310 -3.9310 -1.8653 -1.8653 -1.8331 -1.8331 -1.3851 -1.3851 -1.3664 -1.3664 -0.5953 -0.5953 -0.5793 -0.5793 0.3208 0.3208 0.3331 0.3331 0.6171 0.6171 0.6178 0.6178 0.9217 0.9217 0.9543 0.9543 1.2634 1.2634 1.2669 1.2669 1.8485 1.8485 1.8663 1.8663 4.6715 4.6715 4.6716 4.6716 5.8855 5.8855 5.9032 5.9032 7.2563 7.2563 k = 0.4444 0.3849 0.4818 ( 9904 PWs) bands (ev): -10.7932 -10.7932 -10.7930 -10.7930 -9.8920 -9.8920 -9.8912 -9.8912 -9.7904 -9.7904 -9.7893 -9.7893 -3.9303 -3.9303 -3.9263 -3.9263 -1.8672 -1.8672 -1.8269 -1.8269 -1.3979 -1.3979 -1.3741 -1.3741 -0.5908 -0.5908 -0.5712 -0.5712 0.3182 0.3182 0.3339 0.3339 0.6223 0.6223 0.6224 0.6224 0.9143 0.9143 0.9555 0.9555 1.2558 1.2558 1.2618 1.2618 1.8522 1.8522 1.8735 1.8735 4.6753 4.6753 4.6755 4.6755 5.8574 5.8574 5.8786 5.8786 7.2847 7.2847 k = 0.4333 0.4041 0.4818 ( 9892 PWs) bands (ev): -10.7918 -10.7918 -10.7916 -10.7916 -9.8909 -9.8909 -9.8899 -9.8899 -9.7941 -9.7941 -9.7929 -9.7929 -3.9258 -3.9258 -3.9210 -3.9210 -1.8687 -1.8687 -1.8201 -1.8201 -1.4124 -1.4124 -1.3831 -1.3831 -0.5854 -0.5854 -0.5624 -0.5624 0.3153 0.3153 0.3346 0.3346 0.6277 0.6277 0.6284 0.6284 0.9062 0.9062 0.9562 0.9562 1.2467 1.2467 1.2561 1.2561 1.8571 1.8571 1.8814 1.8814 4.6796 4.6796 4.6799 4.6799 5.8274 5.8274 5.8518 5.8518 7.3162 7.3162 k = 0.4222 0.4234 0.4818 ( 9892 PWs) bands (ev): -10.7902 -10.7902 -10.7900 -10.7900 -9.8897 -9.8897 -9.8885 -9.8885 -9.7983 -9.7983 -9.7967 -9.7967 -3.9208 -3.9208 -3.9153 -3.9153 -1.8695 -1.8695 -1.8127 -1.8127 -1.4281 -1.4281 -1.3932 -1.3932 -0.5793 -0.5793 -0.5533 -0.5533 0.3123 0.3123 0.3353 0.3353 0.6335 0.6335 0.6353 0.6353 0.8973 0.8973 0.9563 0.9563 1.2364 1.2364 1.2500 1.2500 1.8630 1.8630 1.8897 1.8897 4.6843 4.6843 4.6846 4.6846 5.7970 5.7970 5.8242 5.8242 7.3495 7.3495 k = 0.4111 0.4426 0.4818 ( 9884 PWs) bands (ev): -10.7886 -10.7886 -10.7884 -10.7884 -9.8884 -9.8884 -9.8870 -9.8870 -9.8026 -9.8026 -9.8008 -9.8008 -3.9156 -3.9156 -3.9095 -3.9095 -1.8698 -1.8698 -1.8047 -1.8047 -1.4447 -1.4447 -1.4037 -1.4037 -0.5729 -0.5729 -0.5441 -0.5441 0.3091 0.3091 0.3358 0.3358 0.6396 0.6396 0.6428 0.6428 0.8879 0.8879 0.9557 0.9557 1.2253 1.2253 1.2438 1.2438 1.8695 1.8695 1.8982 1.8982 4.6891 4.6891 4.6895 4.6895 5.7675 5.7675 5.7971 5.7971 7.3837 7.3837 k = 0.4000 0.4619 0.4818 ( 9880 PWs) bands (ev): -10.7869 -10.7869 -10.7867 -10.7867 -9.8871 -9.8871 -9.8854 -9.8854 -9.8070 -9.8070 -9.8049 -9.8049 -3.9105 -3.9105 -3.9037 -3.9037 -1.8696 -1.8696 -1.7962 -1.7962 -1.4615 -1.4615 -1.4142 -1.4142 -0.5664 -0.5664 -0.5351 -0.5351 0.3059 0.3059 0.3362 0.3362 0.6458 0.6458 0.6506 0.6506 0.8780 0.8780 0.9546 0.9546 1.2138 1.2138 1.2377 1.2377 1.8765 1.8765 1.9066 1.9066 4.6939 4.6939 4.6942 4.6942 5.7399 5.7399 5.7717 5.7717 7.4176 7.4176 k = 0.3889 0.4811 0.4818 ( 9872 PWs) bands (ev): -10.7853 -10.7853 -10.7850 -10.7850 -9.8858 -9.8858 -9.8839 -9.8839 -9.8112 -9.8112 -9.8088 -9.8088 -3.9055 -3.9055 -3.8983 -3.8983 -1.8688 -1.8688 -1.7874 -1.7874 -1.4779 -1.4779 -1.4243 -1.4243 -0.5603 -0.5603 -0.5269 -0.5269 0.3027 0.3027 0.3365 0.3365 0.6520 0.6520 0.6583 0.6583 0.8680 0.8680 0.9529 0.9529 1.2027 1.2027 1.2320 1.2320 1.8834 1.8834 1.9145 1.9145 4.6983 4.6983 4.6987 4.6987 5.7153 5.7153 5.7488 5.7488 7.4502 7.4502 k = 0.3778 0.5004 0.4818 ( 9872 PWs) bands (ev): -10.7838 -10.7838 -10.7835 -10.7835 -9.8847 -9.8847 -9.8826 -9.8826 -9.8151 -9.8151 -9.8124 -9.8124 -3.9010 -3.9010 -3.8933 -3.8933 -1.8678 -1.8678 -1.7786 -1.7786 -1.4933 -1.4933 -1.4334 -1.4334 -0.5547 -0.5547 -0.5195 -0.5195 0.2997 0.2997 0.3367 0.3367 0.6577 0.6577 0.6657 0.6657 0.8584 0.8584 0.9506 0.9506 1.1925 1.1925 1.2270 1.2270 1.8900 1.8900 1.9218 1.9218 4.7023 4.7023 4.7028 4.7028 5.6942 5.6942 5.7292 5.7292 7.4803 7.4803 k = 0.3667 0.5196 0.4818 ( 9880 PWs) bands (ev): -10.7825 -10.7825 -10.7822 -10.7822 -9.8838 -9.8838 -9.8815 -9.8815 -9.8183 -9.8183 -9.8155 -9.8155 -3.8972 -3.8972 -3.8892 -3.8892 -1.8665 -1.8665 -1.7705 -1.7705 -1.5069 -1.5069 -1.4412 -1.4412 -0.5500 -0.5500 -0.5134 -0.5134 0.2971 0.2971 0.3368 0.3368 0.6627 0.6627 0.6721 0.6721 0.8497 0.8497 0.9481 0.9481 1.1839 1.1839 1.2230 1.2230 1.8957 1.8957 1.9280 1.9280 4.7057 4.7057 4.7061 4.7061 5.6774 5.6774 5.7135 5.7135 7.5062 7.5062 k = 0.3556 0.5389 0.4818 ( 9868 PWs) bands (ev): -10.7815 -10.7815 -10.7812 -10.7812 -9.8832 -9.8832 -9.8807 -9.8807 -9.8208 -9.8208 -9.8177 -9.8177 -3.8943 -3.8943 -3.8860 -3.8860 -1.8653 -1.8653 -1.7636 -1.7636 -1.5177 -1.5177 -1.4471 -1.4471 -0.5464 -0.5464 -0.5088 -0.5088 0.2951 0.2951 0.3368 0.3368 0.6666 0.6666 0.6772 0.6772 0.8427 0.8427 0.9455 0.9455 1.1775 1.1775 1.2199 1.2199 1.9003 1.9003 1.9328 1.9328 4.7082 4.7082 4.7087 4.7087 5.6651 5.6651 5.7020 5.7020 7.5260 7.5260 k = 0.3444 0.5581 0.4818 ( 9872 PWs) bands (ev): -10.7808 -10.7808 -10.7805 -10.7805 -9.8829 -9.8829 -9.8803 -9.8803 -9.8223 -9.8223 -9.8191 -9.8191 -3.8924 -3.8924 -3.8840 -3.8840 -1.8644 -1.8644 -1.7589 -1.7589 -1.5248 -1.5248 -1.4508 -1.4508 -0.5442 -0.5442 -0.5059 -0.5059 0.2937 0.2937 0.3367 0.3367 0.6690 0.6690 0.6805 0.6805 0.8380 0.8380 0.9436 0.9436 1.1735 1.1735 1.2181 1.2181 1.9033 1.9033 1.9359 1.9359 4.7098 4.7098 4.7103 4.7103 5.6576 5.6576 5.6950 5.6950 7.5381 7.5381 k = 0.3333 0.5774 0.4818 ( 9876 PWs) bands (ev): -10.7806 -10.7806 -10.7803 -10.7803 -9.8829 -9.8829 -9.8801 -9.8801 -9.8229 -9.8229 -9.8196 -9.8196 -3.8918 -3.8918 -3.8833 -3.8833 -1.8641 -1.8641 -1.7572 -1.7572 -1.5272 -1.5272 -1.4521 -1.4521 -0.5434 -0.5434 -0.5049 -0.5049 0.2932 0.2932 0.3367 0.3367 0.6698 0.6698 0.6816 0.6816 0.8363 0.8363 0.9428 0.9428 1.1721 1.1721 1.2175 1.2175 1.9043 1.9043 1.9369 1.9369 4.7104 4.7104 4.7108 4.7108 5.6551 5.6551 5.6926 5.6926 7.5418 7.5418 k = 0.3333 0.5774 0.4818 ( 9876 PWs) bands (ev): -10.7806 -10.7806 -10.7803 -10.7803 -9.8829 -9.8829 -9.8801 -9.8801 -9.8229 -9.8229 -9.8196 -9.8196 -3.8918 -3.8918 -3.8833 -3.8833 -1.8641 -1.8641 -1.7572 -1.7572 -1.5272 -1.5272 -1.4521 -1.4521 -0.5434 -0.5434 -0.5049 -0.5049 0.2932 0.2932 0.3367 0.3367 0.6698 0.6698 0.6816 0.6816 0.8363 0.8363 0.9428 0.9428 1.1721 1.1721 1.2175 1.2175 1.9043 1.9043 1.9369 1.9369 4.7104 4.7104 4.7108 4.7108 5.6551 5.6551 5.6926 5.6926 7.5418 7.5418 k = 0.3222 0.5581 0.4818 ( 9880 PWs) bands (ev): -10.7808 -10.7808 -10.7806 -10.7806 -9.8829 -9.8829 -9.8802 -9.8802 -9.8224 -9.8224 -9.8191 -9.8191 -3.8924 -3.8924 -3.8840 -3.8840 -1.8645 -1.8645 -1.7590 -1.7590 -1.5248 -1.5248 -1.4508 -1.4508 -0.5442 -0.5442 -0.5059 -0.5059 0.2937 0.2937 0.3368 0.3368 0.6691 0.6691 0.6805 0.6805 0.8380 0.8380 0.9437 0.9437 1.1735 1.1735 1.2181 1.2181 1.9032 1.9032 1.9358 1.9358 4.7098 4.7098 4.7103 4.7103 5.6576 5.6576 5.6950 5.6950 7.5390 7.5390 k = 0.3111 0.5389 0.4818 ( 9888 PWs) bands (ev): -10.7817 -10.7817 -10.7814 -10.7814 -9.8829 -9.8829 -9.8803 -9.8803 -9.8210 -9.8210 -9.8179 -9.8179 -3.8945 -3.8945 -3.8863 -3.8863 -1.8658 -1.8658 -1.7641 -1.7641 -1.5177 -1.5177 -1.4471 -1.4471 -0.5466 -0.5466 -0.5089 -0.5089 0.2955 0.2955 0.3370 0.3370 0.6676 0.6676 0.6772 0.6772 0.8431 0.8431 0.9467 0.9467 1.1773 1.1773 1.2198 1.2198 1.8997 1.8997 1.9323 1.9323 4.7081 4.7081 4.7085 4.7085 5.6650 5.6650 5.7020 5.7020 7.5328 7.5328 k = 0.3000 0.5196 0.4818 ( 9886 PWs) bands (ev): -10.7831 -10.7831 -10.7828 -10.7828 -9.8826 -9.8826 -9.8801 -9.8801 -9.8188 -9.8188 -9.8158 -9.8158 -3.8981 -3.8981 -3.8901 -3.8901 -1.8680 -1.8680 -1.7720 -1.7720 -1.5068 -1.5068 -1.4412 -1.4412 -0.5504 -0.5504 -0.5139 -0.5139 0.2988 0.2988 0.3374 0.3374 0.6659 0.6659 0.6723 0.6723 0.8511 0.8511 0.9519 0.9519 1.1836 1.1836 1.2227 1.2227 1.8936 1.8936 1.9263 1.9263 4.7052 4.7052 4.7056 4.7056 5.6773 5.6773 5.7135 5.7135 7.5263 7.5263 k = 0.2889 0.5004 0.4818 ( 9886 PWs) bands (ev): -10.7852 -10.7852 -10.7849 -10.7849 -9.8818 -9.8818 -9.8795 -9.8795 -9.8160 -9.8160 -9.8132 -9.8132 -3.9031 -3.9031 -3.8954 -3.8954 -1.8710 -1.8710 -1.7819 -1.7819 -1.4935 -1.4935 -1.4335 -1.4335 -0.5556 -0.5556 -0.5205 -0.5205 0.3035 0.3035 0.3383 0.3383 0.6649 0.6649 0.6664 0.6664 0.8616 0.8616 0.9590 0.9590 1.1920 1.1920 1.2265 1.2265 1.8850 1.8850 1.9180 1.9180 4.7011 4.7011 4.7015 4.7015 5.6943 5.6943 5.7293 5.7293 7.5215 7.5215 k = 0.2778 0.4811 0.4818 ( 9902 PWs) bands (ev): -10.7879 -10.7879 -10.7876 -10.7876 -9.8805 -9.8805 -9.8783 -9.8783 -9.8128 -9.8128 -9.8102 -9.8102 -3.9096 -3.9096 -3.9022 -3.9022 -1.8748 -1.8748 -1.7931 -1.7931 -1.4789 -1.4789 -1.4249 -1.4249 -0.5618 -0.5618 -0.5286 -0.5286 0.3100 0.3100 0.3398 0.3398 0.6603 0.6603 0.6654 0.6654 0.8743 0.8743 0.9678 0.9678 1.2024 1.2024 1.2311 1.2311 1.8740 1.8740 1.9073 1.9073 4.6958 4.6958 4.6962 4.6962 5.7156 5.7156 5.7493 5.7493 7.5196 7.5196 k = 0.2667 0.4619 0.4818 ( 9898 PWs) bands (ev): -10.7913 -10.7913 -10.7911 -10.7911 -9.8785 -9.8785 -9.8765 -9.8765 -9.8091 -9.8091 -9.8067 -9.8067 -3.9174 -3.9174 -3.9105 -3.9105 -1.8792 -1.8792 -1.8049 -1.8049 -1.4642 -1.4642 -1.4160 -1.4160 -0.5686 -0.5686 -0.5377 -0.5377 0.3182 0.3182 0.3422 0.3422 0.6546 0.6546 0.6677 0.6677 0.8886 0.8886 0.9777 0.9777 1.2145 1.2145 1.2364 1.2364 1.8606 1.8606 1.8945 1.8945 4.6895 4.6895 4.6898 4.6898 5.7410 5.7410 5.7731 5.7731 7.5209 7.5209 k = 0.2556 0.4426 0.4818 ( 9886 PWs) bands (ev): -10.7954 -10.7954 -10.7952 -10.7952 -9.8756 -9.8756 -9.8738 -9.8738 -9.8052 -9.8052 -9.8030 -9.8030 -3.9266 -3.9266 -3.9201 -3.9201 -1.8840 -1.8840 -1.8169 -1.8169 -1.4506 -1.4506 -1.4076 -1.4076 -0.5757 -0.5757 -0.5473 -0.5473 0.3283 0.3283 0.3456 0.3456 0.6502 0.6502 0.6723 0.6723 0.9041 0.9041 0.9884 0.9884 1.2283 1.2283 1.2422 1.2422 1.8453 1.8453 1.8800 1.8800 4.6821 4.6821 4.6824 4.6824 5.7702 5.7702 5.8005 5.8005 7.5253 7.5253 k = 0.2444 0.4234 0.4818 ( 9878 PWs) bands (ev): -10.8001 -10.8001 -10.7999 -10.7999 -9.8720 -9.8720 -9.8702 -9.8702 -9.8011 -9.8011 -9.7990 -9.7990 -3.9369 -3.9369 -3.9310 -3.9310 -1.8890 -1.8890 -1.8287 -1.8287 -1.4388 -1.4388 -1.4006 -1.4006 -0.5828 -0.5828 -0.5571 -0.5571 0.3403 0.3403 0.3504 0.3504 0.6474 0.6474 0.6792 0.6792 0.9206 0.9206 0.9994 0.9994 1.2435 1.2435 1.2484 1.2484 1.8283 1.8283 1.8642 1.8642 4.6737 4.6737 4.6739 4.6739 5.8029 5.8029 5.8311 5.8311 7.5322 7.5322 k = 0.2333 0.4041 0.4818 ( 9874 PWs) bands (ev): -10.8054 -10.8054 -10.8052 -10.8052 -9.8675 -9.8675 -9.8658 -9.8658 -9.7969 -9.7969 -9.7949 -9.7949 -3.9483 -3.9483 -3.9429 -3.9429 -1.8941 -1.8941 -1.8401 -1.8401 -1.4297 -1.4297 -1.3956 -1.3956 -0.5893 -0.5893 -0.5666 -0.5666 0.3541 0.3541 0.3568 0.3568 0.6466 0.6466 0.6883 0.6883 0.9377 0.9377 1.0105 1.0105 1.2550 1.2550 1.2599 1.2599 1.8103 1.8103 1.8476 1.8476 4.6644 4.6644 4.6646 4.6646 5.8385 5.8385 5.8646 5.8646 7.5410 7.5410 k = 0.2222 0.3849 0.4818 ( 9874 PWs) bands (ev): -10.8112 -10.8112 -10.8110 -10.8110 -9.8622 -9.8622 -9.8606 -9.8606 -9.7926 -9.7926 -9.7908 -9.7908 -3.9606 -3.9606 -3.9558 -3.9558 -1.8991 -1.8991 -1.8511 -1.8511 -1.4238 -1.4238 -1.3933 -1.3933 -0.5952 -0.5952 -0.5753 -0.5753 0.3650 0.3650 0.3697 0.3697 0.6481 0.6481 0.6994 0.6994 0.9551 0.9551 1.0211 1.0211 1.2618 1.2618 1.2774 1.2774 1.7917 1.7917 1.8308 1.8308 4.6543 4.6543 4.6543 4.6543 5.8767 5.8767 5.9005 5.9005 7.5507 7.5507 k = 0.2111 0.3657 0.4818 ( 9878 PWs) bands (ev): -10.8175 -10.8175 -10.8173 -10.8173 -9.8561 -9.8561 -9.8547 -9.8547 -9.7883 -9.7883 -9.7866 -9.7866 -3.9737 -3.9737 -3.9695 -3.9695 -1.9040 -1.9040 -1.8614 -1.8614 -1.4212 -1.4212 -1.3938 -1.3938 -0.6002 -0.6002 -0.5832 -0.5832 0.3751 0.3751 0.3869 0.3869 0.6522 0.6522 0.7123 0.7123 0.9724 0.9724 1.0312 1.0312 1.2690 1.2690 1.2956 1.2956 1.7734 1.7734 1.8145 1.8145 4.6434 4.6434 4.6434 4.6434 5.9168 5.9168 5.9384 5.9384 7.5604 7.5604 k = 0.2000 0.3464 0.4818 ( 9880 PWs) bands (ev): -10.8242 -10.8242 -10.8240 -10.8240 -9.8493 -9.8493 -9.8480 -9.8480 -9.7840 -9.7840 -9.7824 -9.7824 -3.9875 -3.9875 -3.9837 -3.9837 -1.9086 -1.9086 -1.8712 -1.8712 -1.4220 -1.4220 -1.3975 -1.3975 -0.6044 -0.6044 -0.5901 -0.5901 0.3870 0.3870 0.4052 0.4052 0.6589 0.6589 0.7266 0.7266 0.9891 0.9891 1.0404 1.0404 1.2768 1.2768 1.3143 1.3143 1.7560 1.7560 1.7992 1.7992 4.6317 4.6317 4.6319 4.6319 5.9585 5.9585 5.9777 5.9777 7.5690 7.5690 k = 0.1889 0.3272 0.4818 ( 9888 PWs) bands (ev): -10.8311 -10.8311 -10.8310 -10.8310 -9.8420 -9.8420 -9.8407 -9.8407 -9.7797 -9.7797 -9.7782 -9.7782 -4.0016 -4.0016 -3.9984 -3.9984 -1.9131 -1.9131 -1.8803 -1.8803 -1.4259 -1.4259 -1.4040 -1.4040 -0.6079 -0.6079 -0.5960 -0.5960 0.4004 0.4004 0.4241 0.4241 0.6684 0.6684 0.7421 0.7421 1.0050 1.0050 1.0485 1.0485 1.2853 1.2853 1.3331 1.3331 1.7404 1.7404 1.7856 1.7856 4.6196 4.6196 4.6198 4.6198 6.0008 6.0008 6.0178 6.0178 7.5756 7.5756 k = 0.1778 0.3079 0.4818 ( 9896 PWs) bands (ev): -10.8383 -10.8383 -10.8382 -10.8382 -9.8342 -9.8342 -9.8330 -9.8330 -9.7756 -9.7756 -9.7742 -9.7742 -4.0161 -4.0161 -4.0133 -4.0133 -1.9173 -1.9173 -1.8890 -1.8890 -1.4326 -1.4326 -1.4132 -1.4132 -0.6108 -0.6108 -0.6011 -0.6011 0.4151 0.4151 0.4429 0.4429 0.6808 0.6808 0.7584 0.7584 1.0194 1.0194 1.0555 1.0555 1.2949 1.2949 1.3517 1.3517 1.7275 1.7275 1.7743 1.7743 4.6070 4.6070 4.6073 4.6073 6.0433 6.0433 6.0580 6.0580 7.5794 7.5794 k = 0.1667 0.2887 0.4818 ( 9888 PWs) bands (ev): -10.8456 -10.8456 -10.8455 -10.8455 -9.8260 -9.8260 -9.8249 -9.8249 -9.7715 -9.7715 -9.7702 -9.7702 -4.0307 -4.0307 -4.0283 -4.0283 -1.9214 -1.9214 -1.8971 -1.8971 -1.4415 -1.4415 -1.4244 -1.4244 -0.6134 -0.6134 -0.6057 -0.6057 0.4304 0.4304 0.4607 0.4607 0.6964 0.6964 0.7753 0.7753 1.0319 1.0319 1.0612 1.0612 1.3060 1.3060 1.3695 1.3695 1.7182 1.7182 1.7658 1.7658 4.5942 4.5942 4.5946 4.5946 6.0850 6.0850 6.0976 6.0976 7.5797 7.5797 k = 0.1556 0.2694 0.4818 ( 9886 PWs) bands (ev): -10.8529 -10.8529 -10.8528 -10.8528 -9.8175 -9.8175 -9.8165 -9.8165 -9.7676 -9.7676 -9.7664 -9.7664 -4.0452 -4.0452 -4.0433 -4.0433 -1.9254 -1.9254 -1.9048 -1.9048 -1.4520 -1.4520 -1.4372 -1.4372 -0.6159 -0.6159 -0.6098 -0.6098 0.4458 0.4458 0.4767 0.4767 0.7152 0.7152 0.7926 0.7926 1.0421 1.0421 1.0656 1.0656 1.3190 1.3190 1.3861 1.3861 1.7132 1.7132 1.7603 1.7603 4.5813 4.5813 4.5816 4.5816 6.1251 6.1251 6.1357 6.1357 7.5761 7.5761 k = 0.1444 0.2502 0.4818 ( 9884 PWs) bands (ev): -10.8602 -10.8602 -10.8601 -10.8601 -9.8089 -9.8089 -9.8080 -9.8080 -9.7638 -9.7638 -9.7627 -9.7627 -4.0596 -4.0596 -4.0580 -4.0580 -1.9293 -1.9293 -1.9122 -1.9122 -1.4634 -1.4634 -1.4508 -1.4508 -0.6184 -0.6184 -0.6137 -0.6137 0.4604 0.4604 0.4901 0.4901 0.7370 0.7370 0.8101 0.8101 1.0501 1.0501 1.0689 1.0689 1.3338 1.3338 1.4010 1.4010 1.7131 1.7131 1.7583 1.7583 4.5684 4.5684 4.5687 4.5687 6.1625 6.1625 6.1712 6.1712 7.5684 7.5684 k = 0.1333 0.2309 0.4818 ( 9870 PWs) bands (ev): -10.8672 -10.8672 -10.8672 -10.8672 -9.8004 -9.8004 -9.7995 -9.7995 -9.7602 -9.7602 -9.7592 -9.7592 -4.0735 -4.0735 -4.0723 -4.0723 -1.9333 -1.9333 -1.9193 -1.9193 -1.4753 -1.4753 -1.4648 -1.4648 -0.6212 -0.6212 -0.6176 -0.6176 0.4736 0.4736 0.5005 0.5005 0.7615 0.7615 0.8279 0.8279 1.0559 1.0559 1.0710 1.0710 1.3502 1.3502 1.4140 1.4140 1.7181 1.7181 1.7597 1.7597 4.5556 4.5556 4.5560 4.5560 6.1964 6.1964 6.2034 6.2034 7.5566 7.5566 k = 0.1222 0.2117 0.4818 ( 9868 PWs) bands (ev): -10.8741 -10.8741 -10.8740 -10.8740 -9.7919 -9.7919 -9.7911 -9.7911 -9.7569 -9.7569 -9.7559 -9.7559 -4.0870 -4.0870 -4.0860 -4.0860 -1.9374 -1.9374 -1.9263 -1.9263 -1.4870 -1.4870 -1.4785 -1.4785 -0.6241 -0.6241 -0.6215 -0.6215 0.4849 0.4849 0.5078 0.5078 0.7878 0.7878 0.8458 0.8458 1.0598 1.0598 1.0721 1.0721 1.3678 1.3678 1.4252 1.4252 1.7280 1.7280 1.7645 1.7645 4.5431 4.5431 4.5435 4.5435 6.2256 6.2256 6.2311 6.2311 7.5411 7.5411 k = 0.1111 0.1925 0.4818 ( 9882 PWs) bands (ev): -10.8806 -10.8806 -10.8806 -10.8806 -9.7837 -9.7837 -9.7830 -9.7830 -9.7537 -9.7537 -9.7529 -9.7529 -4.0998 -4.0998 -4.0991 -4.0991 -1.9417 -1.9417 -1.9330 -1.9330 -1.4982 -1.4982 -1.4914 -1.4914 -0.6273 -0.6273 -0.6254 -0.6254 0.4937 0.4937 0.5121 0.5121 0.8153 0.8153 0.8639 0.8639 1.0622 1.0622 1.0725 1.0725 1.3858 1.3858 1.4347 1.4347 1.7421 1.7421 1.7725 1.7725 4.5312 4.5312 4.5315 4.5315 6.2493 6.2493 6.2535 6.2535 7.5233 7.5233 k = 0.1000 0.1732 0.4818 ( 9884 PWs) bands (ev): -10.8867 -10.8867 -10.8867 -10.8867 -9.7759 -9.7759 -9.7752 -9.7752 -9.7508 -9.7508 -9.7501 -9.7501 -4.1119 -4.1119 -4.1113 -4.1113 -1.9461 -1.9461 -1.9396 -1.9396 -1.5085 -1.5085 -1.5034 -1.5034 -0.6307 -0.6307 -0.6293 -0.6293 0.4998 0.4998 0.5139 0.5139 0.8430 0.8430 0.8820 0.8820 1.0636 1.0636 1.0721 1.0721 1.4035 1.4035 1.4428 1.4428 1.7595 1.7595 1.7835 1.7835 4.5198 4.5198 4.5201 4.5201 6.2670 6.2670 6.2701 6.2701 7.5054 7.5054 k = 0.0889 0.1540 0.4818 ( 9896 PWs) bands (ev): -10.8924 -10.8924 -10.8924 -10.8924 -9.7686 -9.7686 -9.7680 -9.7680 -9.7482 -9.7482 -9.7475 -9.7475 -4.1231 -4.1231 -4.1227 -4.1227 -1.9506 -1.9506 -1.9459 -1.9459 -1.5177 -1.5177 -1.5140 -1.5140 -0.6341 -0.6341 -0.6332 -0.6332 0.5035 0.5035 0.5136 0.5136 0.8701 0.8701 0.9001 0.9001 1.0640 1.0640 1.0712 1.0712 1.4202 1.4202 1.4500 1.4500 1.7791 1.7791 1.7970 1.7970 4.5092 4.5092 4.5094 4.5094 6.2785 6.2785 6.2807 6.2807 7.4897 7.4897 k = 0.0778 0.1347 0.4818 ( 9916 PWs) bands (ev): -10.8975 -10.8975 -10.8975 -10.8975 -9.7619 -9.7619 -9.7614 -9.7614 -9.7458 -9.7458 -9.7452 -9.7452 -4.1332 -4.1332 -4.1329 -4.1329 -1.9551 -1.9551 -1.9519 -1.9519 -1.5257 -1.5257 -1.5231 -1.5231 -0.6375 -0.6375 -0.6369 -0.6369 0.5049 0.5049 0.5117 0.5117 0.8959 0.8959 0.9178 0.9178 1.0638 1.0638 1.0696 1.0696 1.4352 1.4352 1.4563 1.4563 1.7997 1.7997 1.8122 1.8122 4.4995 4.4995 4.4996 4.4996 6.2840 6.2840 6.2854 6.2854 7.4778 7.4778 k = 0.0667 0.1155 0.4818 ( 9916 PWs) bands (ev): -10.9021 -10.9021 -10.9021 -10.9021 -9.7559 -9.7559 -9.7554 -9.7554 -9.7437 -9.7437 -9.7432 -9.7432 -4.1422 -4.1422 -4.1420 -4.1420 -1.9595 -1.9595 -1.9574 -1.9574 -1.5325 -1.5325 -1.5308 -1.5308 -0.6408 -0.6408 -0.6405 -0.6405 0.5045 0.5045 0.5087 0.5087 0.9200 0.9200 0.9351 0.9351 1.0630 1.0630 1.0675 1.0675 1.4482 1.4482 1.4621 1.4621 1.8202 1.8202 1.8283 1.8283 4.4907 4.4907 4.4909 4.4909 6.2843 6.2843 6.2853 6.2853 7.4704 7.4704 k = 0.0556 0.0962 0.4818 ( 9916 PWs) bands (ev): -10.9060 -10.9060 -10.9060 -10.9060 -9.7507 -9.7507 -9.7503 -9.7503 -9.7418 -9.7418 -9.7414 -9.7414 -4.1500 -4.1500 -4.1499 -4.1499 -1.9636 -1.9636 -1.9624 -1.9624 -1.5380 -1.5380 -1.5370 -1.5370 -0.6439 -0.6439 -0.6437 -0.6437 0.5028 0.5028 0.5053 0.5053 0.9418 0.9418 0.9514 0.9514 1.0615 1.0615 1.0648 1.0648 1.4590 1.4590 1.4673 1.4673 1.8396 1.8396 1.8443 1.8443 4.4832 4.4832 4.4832 4.4832 6.2809 6.2809 6.2814 6.2814 7.4671 7.4671 k = 0.0444 0.0770 0.4818 ( 9928 PWs) bands (ev): -10.9093 -10.9093 -10.9093 -10.9093 -9.7463 -9.7463 -9.7460 -9.7460 -9.7403 -9.7403 -9.7400 -9.7400 -4.1564 -4.1564 -4.1564 -4.1564 -1.9673 -1.9673 -1.9667 -1.9667 -1.5423 -1.5423 -1.5418 -1.5418 -0.6466 -0.6466 -0.6464 -0.6464 0.5006 0.5006 0.5018 0.5018 0.9611 0.9611 0.9666 0.9666 1.0592 1.0592 1.0615 1.0615 1.4676 1.4676 1.4719 1.4719 1.8568 1.8568 1.8592 1.8592 4.4768 4.4768 4.4769 4.4769 6.2752 6.2752 6.2755 6.2755 7.4670 7.4671 k = 0.0333 0.0577 0.4818 ( 9928 PWs) bands (ev): -10.9119 -10.9119 -10.9119 -10.9119 -9.7430 -9.7430 -9.7428 -9.7428 -9.7389 -9.7389 -9.7387 -9.7387 -4.1616 -4.1616 -4.1615 -4.1615 -1.9704 -1.9704 -1.9702 -1.9702 -1.5456 -1.5456 -1.5454 -1.5454 -0.6488 -0.6488 -0.6487 -0.6487 0.4981 0.4981 0.4987 0.4987 0.9774 0.9774 0.9800 0.9800 1.0564 1.0564 1.0576 1.0576 1.4740 1.4740 1.4758 1.4758 1.8711 1.8711 1.8721 1.8721 4.4718 4.4718 4.4718 4.4718 6.2687 6.2687 6.2689 6.2689 7.4689 7.4693 k = 0.0222 0.0385 0.4818 ( 9940 PWs) bands (ev): -10.9137 -10.9137 -10.9137 -10.9137 -9.7407 -9.7407 -9.7406 -9.7406 -9.7377 -9.7377 -9.7377 -9.7377 -4.1653 -4.1653 -4.1652 -4.1652 -1.9728 -1.9728 -1.9727 -1.9727 -1.5479 -1.5479 -1.5478 -1.5478 -0.6504 -0.6504 -0.6504 -0.6504 0.4961 0.4961 0.4962 0.4962 0.9903 0.9903 0.9913 0.9913 1.0531 1.0531 1.0536 1.0536 1.4783 1.4783 1.4788 1.4788 1.8817 1.8817 1.8820 1.8820 4.4682 4.4682 4.4682 4.4682 6.2630 6.2630 6.2630 6.2630 7.4715 7.4716 k = 0.0111 0.0192 0.4818 ( 9924 PWs) bands (ev): -10.9149 -10.9149 -10.9149 -10.9149 -9.7395 -9.7395 -9.7395 -9.7395 -9.7369 -9.7369 -9.7368 -9.7368 -4.1675 -4.1675 -4.1675 -4.1675 -1.9743 -1.9743 -1.9743 -1.9743 -1.5492 -1.5492 -1.5492 -1.5492 -0.6514 -0.6514 -0.6514 -0.6514 0.4947 0.4947 0.4947 0.4947 0.9990 0.9990 0.9991 0.9991 1.0502 1.0502 1.0503 1.0503 1.4807 1.4807 1.4808 1.4808 1.8883 1.8883 1.8883 1.8883 4.4659 4.4659 4.4659 4.4659 6.2591 6.2591 6.2591 6.2591 7.4734 7.4734 k = 0.0000 0.0000 0.4818 ( 9916 PWs) bands (ev): -10.9152 -10.9152 -10.9152 -10.9152 -9.7391 -9.7391 -9.7391 -9.7391 -9.7365 -9.7365 -9.7365 -9.7365 -4.1682 -4.1682 -4.1682 -4.1682 -1.9748 -1.9748 -1.9748 -1.9748 -1.5497 -1.5497 -1.5497 -1.5497 -0.6518 -0.6518 -0.6518 -0.6518 0.4941 0.4941 0.4941 0.4941 1.0021 1.0021 1.0021 1.0021 1.0489 1.0489 1.0489 1.0489 1.4815 1.4815 1.4815 1.4815 1.8905 1.8905 1.8905 1.8905 4.4652 4.4652 4.4652 4.4652 6.2577 6.2577 6.2577 6.2577 7.4742 7.4742 k = 0.5000 0.2887 0.4818 ( 9908 PWs) bands (ev): -10.7967 -10.7967 -10.7967 -10.7967 -9.8946 -9.8946 -9.8946 -9.8946 -9.7808 -9.7808 -9.7808 -9.7808 -3.9409 -3.9409 -3.9409 -3.9409 -1.8526 -1.8526 -1.8526 -1.8526 -1.3559 -1.3559 -1.3559 -1.3559 -0.5998 -0.5998 -0.5998 -0.5998 0.3286 0.3286 0.3286 0.3286 0.6083 0.6083 0.6083 0.6083 0.9436 0.9436 0.9436 0.9436 1.2770 1.2770 1.2770 1.2770 1.8472 1.8472 1.8472 1.8472 4.6641 4.6641 4.6641 4.6641 5.9496 5.9496 5.9496 5.9496 7.1980 7.1980 k = 0.5000 0.2887 0.4599 ( 9904 PWs) bands (ev): -10.8001 -10.8001 -10.7934 -10.7934 -9.8991 -9.8991 -9.8900 -9.8900 -9.7857 -9.7857 -9.7758 -9.7758 -3.9420 -3.9420 -3.9397 -3.9397 -1.8595 -1.8595 -1.8455 -1.8455 -1.3576 -1.3576 -1.3540 -1.3540 -0.6114 -0.6114 -0.5896 -0.5896 0.3192 0.3192 0.3381 0.3381 0.5911 0.5911 0.6256 0.6256 0.9196 0.9196 0.9686 0.9686 1.2642 1.2642 1.2887 1.2887 1.8448 1.8448 1.8502 1.8502 4.6612 4.6612 4.6678 4.6678 5.9442 5.9442 5.9537 5.9537 7.1872 7.1872 k = 0.5000 0.2887 0.4380 ( 9896 PWs) bands (ev): -10.8035 -10.8035 -10.7902 -10.7902 -9.9034 -9.9034 -9.8852 -9.8852 -9.7906 -9.7906 -9.7708 -9.7708 -3.9430 -3.9430 -3.9385 -3.9385 -1.8661 -1.8661 -1.8380 -1.8380 -1.3592 -1.3592 -1.3519 -1.3519 -0.6245 -0.6245 -0.5809 -0.5809 0.3099 0.3099 0.3474 0.3474 0.5745 0.5745 0.6421 0.6421 0.8978 0.8978 0.9940 0.9940 1.2505 1.2505 1.2992 1.2992 1.8430 1.8430 1.8537 1.8537 4.6593 4.6593 4.6722 4.6722 5.9377 5.9377 5.9566 5.9566 7.1752 7.1752 k = 0.5000 0.2887 0.4161 ( 9892 PWs) bands (ev): -10.8070 -10.8070 -10.7872 -10.7872 -9.9075 -9.9075 -9.8804 -9.8804 -9.7955 -9.7955 -9.7659 -9.7659 -3.9440 -3.9440 -3.9371 -3.9371 -1.8722 -1.8722 -1.8304 -1.8304 -1.3604 -1.3604 -1.3496 -1.3496 -0.6389 -0.6389 -0.5738 -0.5738 0.3010 0.3010 0.3564 0.3564 0.5591 0.5591 0.6562 0.6562 0.8794 0.8794 1.0191 1.0191 1.2361 1.2361 1.3087 1.3087 1.8419 1.8419 1.8576 1.8576 4.6584 4.6584 4.6772 4.6772 5.9302 5.9302 5.9580 5.9580 7.1625 7.1625 k = 0.5000 0.2887 0.3942 ( 9876 PWs) bands (ev): -10.8105 -10.8105 -10.7842 -10.7842 -9.9115 -9.9115 -9.8756 -9.8756 -9.8002 -9.8002 -9.7610 -9.7610 -3.9448 -3.9448 -3.9358 -3.9358 -1.8779 -1.8779 -1.8227 -1.8227 -1.3615 -1.3615 -1.3471 -1.3471 -0.6547 -0.6547 -0.5681 -0.5681 0.2927 0.2927 0.3648 0.3648 0.5451 0.5451 0.6663 0.6663 0.8660 0.8660 1.0435 1.0435 1.2213 1.2213 1.3170 1.3170 1.8416 1.8416 1.8618 1.8618 4.6586 4.6586 4.6826 4.6826 5.9218 5.9218 5.9580 5.9580 7.1493 7.1493 k = 0.5000 0.2887 0.3723 ( 9880 PWs) bands (ev): -10.8140 -10.8140 -10.7815 -10.7815 -9.9152 -9.9152 -9.8707 -9.8707 -9.8049 -9.8049 -9.7562 -9.7562 -3.9455 -3.9455 -3.9344 -3.9344 -1.8831 -1.8831 -1.8150 -1.8150 -1.3623 -1.3623 -1.3445 -1.3445 -0.6716 -0.6716 -0.5637 -0.5637 0.2851 0.2851 0.3726 0.3726 0.5326 0.5326 0.6708 0.6708 0.8592 0.8592 1.0666 1.0666 1.2064 1.2064 1.3243 1.3243 1.8422 1.8422 1.8662 1.8662 4.6598 4.6598 4.6883 4.6883 5.9128 5.9128 5.9565 5.9565 7.1360 7.1360 k = 0.5000 0.2887 0.3504 ( 9884 PWs) bands (ev): -10.8175 -10.8175 -10.7789 -10.7789 -9.9187 -9.9187 -9.8659 -9.8659 -9.8094 -9.8094 -9.7515 -9.7515 -3.9462 -3.9462 -3.9329 -3.9329 -1.8879 -1.8879 -1.8073 -1.8073 -1.3628 -1.3628 -1.3418 -1.3418 -0.6896 -0.6896 -0.5607 -0.5607 0.2786 0.2786 0.3795 0.3795 0.5217 0.5217 0.6692 0.6692 0.8592 0.8592 1.0876 1.0876 1.1922 1.1922 1.3307 1.3307 1.8435 1.8435 1.8707 1.8707 4.6622 4.6622 4.6941 4.6941 5.9033 5.9033 5.9536 5.9536 7.1227 7.1227 k = 0.5000 0.2887 0.3285 ( 9890 PWs) bands (ev): -10.8210 -10.8210 -10.7765 -10.7765 -9.9220 -9.9220 -9.8611 -9.8611 -9.8137 -9.8137 -9.7469 -9.7469 -3.9467 -3.9467 -3.9315 -3.9315 -1.8921 -1.8921 -1.7996 -1.7996 -1.3631 -1.3631 -1.3391 -1.3391 -0.7084 -0.7084 -0.5589 -0.5589 0.2732 0.2732 0.3851 0.3851 0.5124 0.5124 0.6626 0.6626 0.8648 0.8648 1.1051 1.1051 1.1803 1.1803 1.3363 1.3363 1.8457 1.8457 1.8754 1.8754 4.6655 4.6655 4.7000 4.7000 5.8933 5.8933 5.9494 5.9494 7.1098 7.1098 k = 0.5000 0.2887 0.3066 ( 9890 PWs) bands (ev): -10.8243 -10.8243 -10.7742 -10.7742 -9.9250 -9.9250 -9.8564 -9.8564 -9.8178 -9.8178 -9.7425 -9.7425 -3.9472 -3.9472 -3.9300 -3.9300 -1.8958 -1.8958 -1.7922 -1.7922 -1.3631 -1.3631 -1.3363 -1.3363 -0.7278 -0.7278 -0.5581 -0.5581 0.2691 0.2691 0.3891 0.3891 0.5044 0.5044 0.6531 0.6531 0.8738 0.8738 1.1156 1.1156 1.1744 1.1744 1.3412 1.3412 1.8487 1.8487 1.8802 1.8802 4.6698 4.6698 4.7057 4.7057 5.8831 5.8831 5.9438 5.9438 7.0973 7.0973 k = 0.5000 0.2887 0.2847 ( 9872 PWs) bands (ev): -10.8276 -10.8276 -10.7721 -10.7721 -9.9278 -9.9278 -9.8518 -9.8518 -9.8218 -9.8218 -9.7383 -9.7383 -3.9476 -3.9476 -3.9286 -3.9286 -1.8991 -1.8991 -1.7849 -1.7849 -1.3628 -1.3628 -1.3335 -1.3335 -0.7477 -0.7477 -0.5583 -0.5583 0.2664 0.2664 0.3913 0.3913 0.4978 0.4978 0.6429 0.6429 0.8839 0.8839 1.1151 1.1151 1.1789 1.1789 1.3457 1.3457 1.8524 1.8524 1.8850 1.8850 4.6749 4.6749 4.7112 4.7112 5.8728 5.8728 5.9372 5.9372 7.0855 7.0855 k = 0.5000 0.2887 0.2628 ( 9900 PWs) bands (ev): -10.8307 -10.8307 -10.7702 -10.7702 -9.9304 -9.9304 -9.8475 -9.8475 -9.8255 -9.8255 -9.7343 -9.7343 -3.9479 -3.9479 -3.9272 -3.9272 -1.9018 -1.9018 -1.7780 -1.7780 -1.3623 -1.3623 -1.3307 -1.3307 -0.7677 -0.7677 -0.5594 -0.5594 0.2651 0.2651 0.3914 0.3914 0.4919 0.4919 0.6336 0.6336 0.8933 0.8933 1.1067 1.1067 1.1909 1.1909 1.3497 1.3497 1.8566 1.8566 1.8897 1.8897 4.6807 4.6807 4.7164 4.7164 5.8626 5.8626 5.9295 5.9295 7.0743 7.0743 k = 0.5000 0.2887 0.2409 ( 9902 PWs) bands (ev): -10.8337 -10.8337 -10.7685 -10.7685 -9.9327 -9.9327 -9.8434 -9.8434 -9.8289 -9.8289 -9.7306 -9.7306 -3.9481 -3.9481 -3.9259 -3.9259 -1.9040 -1.9040 -1.7714 -1.7714 -1.3615 -1.3615 -1.3281 -1.3281 -0.7876 -0.7876 -0.5610 -0.5610 0.2653 0.2653 0.3896 0.3896 0.4863 0.4863 0.6266 0.6266 0.9010 0.9010 1.0955 1.0955 1.2056 1.2056 1.3534 1.3534 1.8613 1.8613 1.8945 1.8945 4.6870 4.6870 4.7213 4.7213 5.8525 5.8525 5.9211 5.9211 7.0640 7.0640 k = 0.5000 0.2887 0.2190 ( 9910 PWs) bands (ev): -10.8365 -10.8365 -10.7670 -10.7670 -9.9348 -9.9348 -9.8398 -9.8398 -9.8317 -9.8317 -9.7270 -9.7270 -3.9483 -3.9483 -3.9246 -3.9246 -1.9058 -1.9058 -1.7652 -1.7652 -1.3604 -1.3604 -1.3256 -1.3256 -0.8071 -0.8071 -0.5632 -0.5632 0.2668 0.2668 0.3862 0.3862 0.4804 0.4804 0.6224 0.6224 0.9061 0.9061 1.0840 1.0840 1.2209 1.2209 1.3569 1.3569 1.8663 1.8663 1.8991 1.8991 4.6935 4.6935 4.7257 4.7257 5.8428 5.8428 5.9122 5.9122 7.0546 7.0546 k = 0.5000 0.2887 0.1971 ( 9904 PWs) bands (ev): -10.8391 -10.8391 -10.7656 -10.7656 -9.9366 -9.9366 -9.8379 -9.8379 -9.8330 -9.8330 -9.7238 -9.7238 -3.9484 -3.9484 -3.9234 -3.9234 -1.9072 -1.9072 -1.7595 -1.7595 -1.3590 -1.3590 -1.3233 -1.3233 -0.8260 -0.8260 -0.5658 -0.5658 0.2697 0.2697 0.3814 0.3814 0.4737 0.4737 0.6214 0.6214 0.9084 0.9084 1.0732 1.0732 1.2360 1.2360 1.3601 1.3601 1.8714 1.8714 1.9036 1.9036 4.7002 4.7002 4.7297 4.7297 5.8335 5.8335 5.9029 5.9029 7.0460 7.0460 k = 0.5000 0.2887 0.1752 ( 9910 PWs) bands (ev): -10.8415 -10.8415 -10.7644 -10.7644 -9.9382 -9.9382 -9.8391 -9.8391 -9.8311 -9.8311 -9.7208 -9.7208 -3.9484 -3.9484 -3.9223 -3.9223 -1.9083 -1.9083 -1.7542 -1.7542 -1.3574 -1.3574 -1.3213 -1.3213 -0.8438 -0.8438 -0.5685 -0.5685 0.2738 0.2738 0.3759 0.3759 0.4661 0.4661 0.6234 0.6234 0.9078 0.9078 1.0635 1.0635 1.2506 1.2506 1.3630 1.3630 1.8765 1.8765 1.9080 1.9080 4.7069 4.7069 4.7332 4.7332 5.8248 5.8248 5.8937 5.8937 7.0384 7.0384 k = 0.5000 0.2887 0.1533 ( 9908 PWs) bands (ev): -10.8437 -10.8437 -10.7633 -10.7633 -9.9396 -9.9396 -9.8412 -9.8412 -9.8283 -9.8283 -9.7182 -9.7182 -3.9485 -3.9485 -3.9213 -3.9213 -1.9090 -1.9090 -1.7495 -1.7495 -1.3557 -1.3557 -1.3196 -1.3196 -0.8603 -0.8603 -0.5714 -0.5714 0.2790 0.2790 0.3700 0.3700 0.4576 0.4576 0.6278 0.6278 0.9046 0.9046 1.0552 1.0552 1.2642 1.2642 1.3656 1.3656 1.8814 1.8814 1.9120 1.9120 4.7134 4.7134 4.7362 4.7362 5.8169 5.8169 5.8846 5.8846 7.0318 7.0318 k = 0.5000 0.2887 0.1314 ( 9888 PWs) bands (ev): -10.8456 -10.8456 -10.7624 -10.7624 -9.9408 -9.9408 -9.8432 -9.8432 -9.8257 -9.8257 -9.7158 -9.7158 -3.9485 -3.9485 -3.9204 -3.9204 -1.9095 -1.9095 -1.7454 -1.7454 -1.3538 -1.3538 -1.3183 -1.3183 -0.8753 -0.8753 -0.5741 -0.5741 0.2852 0.2852 0.3639 0.3639 0.4487 0.4487 0.6339 0.6339 0.8994 0.8994 1.0483 1.0483 1.2768 1.2768 1.3679 1.3679 1.8860 1.8860 1.9158 1.9158 4.7194 4.7194 4.7388 4.7388 5.8097 5.8097 5.8761 5.8761 7.0261 7.0261 k = 0.5000 0.2887 0.1095 ( 9892 PWs) bands (ev): -10.8472 -10.8472 -10.7616 -10.7616 -9.9418 -9.9418 -9.8450 -9.8450 -9.8234 -9.8234 -9.7138 -9.7138 -3.9485 -3.9485 -3.9196 -3.9196 -1.9099 -1.9099 -1.7419 -1.7419 -1.3518 -1.3518 -1.3173 -1.3173 -0.8885 -0.8885 -0.5767 -0.5767 0.2921 0.2921 0.3580 0.3580 0.4396 0.4396 0.6409 0.6409 0.8928 0.8928 1.0427 1.0427 1.2880 1.2880 1.3697 1.3697 1.8901 1.8901 1.9191 1.9191 4.7249 4.7249 4.7408 4.7408 5.8035 5.8035 5.8684 5.8684 7.0214 7.0214 k = 0.5000 0.2887 0.0876 ( 9894 PWs) bands (ev): -10.8486 -10.8486 -10.7610 -10.7610 -9.9426 -9.9426 -9.8465 -9.8465 -9.8215 -9.8215 -9.7122 -9.7122 -3.9484 -3.9484 -3.9189 -3.9189 -1.9100 -1.9100 -1.7389 -1.7389 -1.3500 -1.3500 -1.3167 -1.3167 -0.8996 -0.8996 -0.5790 -0.5790 0.2996 0.2996 0.3523 0.3523 0.4307 0.4307 0.6482 0.6482 0.8857 0.8857 1.0382 1.0382 1.2977 1.2977 1.3710 1.3710 1.8936 1.8936 1.9219 1.9219 4.7298 4.7298 4.7422 4.7422 5.7983 5.7983 5.8617 5.8617 7.0177 7.0177 k = 0.5000 0.2887 0.0657 ( 9898 PWs) bands (ev): -10.8497 -10.8497 -10.7606 -10.7606 -9.9433 -9.9433 -9.8476 -9.8476 -9.8200 -9.8200 -9.7109 -9.7109 -3.9484 -3.9484 -3.9184 -3.9184 -1.9101 -1.9101 -1.7366 -1.7366 -1.3483 -1.3483 -1.3163 -1.3163 -0.9085 -0.9085 -0.5808 -0.5808 0.3074 0.3074 0.3468 0.3468 0.4228 0.4228 0.6551 0.6551 0.8788 0.8788 1.0349 1.0349 1.3055 1.3055 1.3720 1.3720 1.8965 1.8965 1.9243 1.9243 4.7338 4.7338 4.7432 4.7432 5.7942 5.7942 5.8563 5.8563 7.0148 7.0148 k = 0.5000 0.2887 0.0438 ( 9912 PWs) bands (ev): -10.8505 -10.8505 -10.7602 -10.7602 -9.9437 -9.9437 -9.8485 -9.8485 -9.8189 -9.8189 -9.7099 -9.7099 -3.9484 -3.9484 -3.9180 -3.9180 -1.9101 -1.9101 -1.7350 -1.7350 -1.3469 -1.3469 -1.3162 -1.3162 -0.9150 -0.9150 -0.5822 -0.5822 0.3152 0.3152 0.3414 0.3414 0.4163 0.4163 0.6607 0.6607 0.8731 0.8731 1.0326 1.0326 1.3113 1.3113 1.3726 1.3726 1.8985 1.8985 1.9259 1.9259 4.7371 4.7371 4.7436 4.7436 5.7912 5.7912 5.8522 5.8522 7.0128 7.0128 k = 0.5000 0.2887 0.0219 ( 9916 PWs) bands (ev): -10.8509 -10.8509 -10.7601 -10.7601 -9.9440 -9.9440 -9.8490 -9.8490 -9.8182 -9.8182 -9.7094 -9.7094 -3.9484 -3.9484 -3.9178 -3.9178 -1.9101 -1.9101 -1.7340 -1.7340 -1.3460 -1.3460 -1.3161 -1.3161 -0.9189 -0.9189 -0.5831 -0.5831 0.3226 0.3226 0.3357 0.3357 0.4120 0.4120 0.6644 0.6644 0.8693 0.8693 1.0312 1.0312 1.3148 1.3148 1.3729 1.3729 1.8998 1.8998 1.9270 1.9270 4.7393 4.7393 4.7436 4.7436 5.7894 5.7894 5.8497 5.8497 7.0117 7.0117 k = 0.5000 0.2887-0.0000 ( 9914 PWs) bands (ev): -10.8511 -10.8511 -10.7600 -10.7600 -9.9441 -9.9441 -9.8491 -9.8491 -9.8180 -9.8180 -9.7092 -9.7092 -3.9484 -3.9484 -3.9177 -3.9177 -1.9101 -1.9101 -1.7336 -1.7336 -1.3457 -1.3457 -1.3161 -1.3161 -0.9202 -0.9202 -0.5834 -0.5834 0.3293 0.3293 0.3297 0.3297 0.4105 0.4105 0.6657 0.6657 0.8680 0.8680 1.0308 1.0308 1.3160 1.3160 1.3730 1.3730 1.9002 1.9002 1.9273 1.9273 4.7402 4.7402 4.7434 4.7434 5.7888 5.7888 5.8489 5.8489 7.0113 7.0113 k = 0.3333 0.5774-0.0000 ( 9924 PWs) bands (ev): -10.7901 -10.7901 -10.7897 -10.7897 -9.9847 -9.9847 -9.8088 -9.8088 -9.8056 -9.8056 -9.7738 -9.7738 -3.8875 -3.8875 -3.8791 -3.8791 -1.8919 -1.8919 -1.6859 -1.6859 -1.4782 -1.4782 -1.3523 -1.3523 -0.7323 -0.7323 -0.7055 -0.7055 0.0318 0.0318 0.3846 0.3846 0.4445 0.4445 0.7736 0.7736 0.8436 0.8436 1.0551 1.0551 1.3011 1.3011 1.3921 1.3921 1.9744 1.9744 2.0117 2.0117 4.7632 4.7632 4.7642 4.7642 5.4901 5.4901 5.5195 5.5195 7.2529 7.2529 k = 0.3333 0.5774 0.0219 ( 9900 PWs) bands (ev): -10.7900 -10.7900 -10.7897 -10.7897 -9.9845 -9.9845 -9.8088 -9.8088 -9.8057 -9.8057 -9.7741 -9.7741 -3.8875 -3.8875 -3.8791 -3.8791 -1.8917 -1.8917 -1.6863 -1.6863 -1.4784 -1.4784 -1.3529 -1.3529 -0.7310 -0.7310 -0.7047 -0.7047 0.0329 0.0329 0.3851 0.3851 0.4446 0.4446 0.7719 0.7719 0.8454 0.8454 1.0542 1.0542 1.2996 1.2996 1.3925 1.3925 1.9740 1.9740 2.0114 2.0114 4.7628 4.7628 4.7637 4.7637 5.4911 5.4911 5.5206 5.5206 7.2536 7.2536 k = 0.3333 0.5774 0.0438 ( 9888 PWs) bands (ev): -10.7899 -10.7899 -10.7895 -10.7895 -9.9837 -9.9837 -9.8090 -9.8090 -9.8059 -9.8059 -9.7749 -9.7749 -3.8876 -3.8876 -3.8792 -3.8792 -1.8914 -1.8914 -1.6876 -1.6876 -1.4789 -1.4789 -1.3548 -1.3548 -0.7271 -0.7271 -0.7023 -0.7023 0.0361 0.0361 0.3866 0.3866 0.4447 0.4447 0.7674 0.7674 0.8504 0.8504 1.0515 1.0515 1.2950 1.2950 1.3935 1.3935 1.9729 1.9729 2.0106 2.0106 4.7614 4.7614 4.7623 4.7623 5.4941 5.4941 5.5237 5.5237 7.2557 7.2557 k = 0.3333 0.5774 0.0657 ( 9873 PWs) bands (ev): -10.7896 -10.7896 -10.7893 -10.7893 -9.9824 -9.9824 -9.8094 -9.8094 -9.8062 -9.8062 -9.7763 -9.7763 -3.8877 -3.8877 -3.8793 -3.8793 -1.8908 -1.8908 -1.6897 -1.6897 -1.4799 -1.4799 -1.3580 -1.3580 -0.7209 -0.7209 -0.6984 -0.6984 0.0414 0.0414 0.3890 0.3890 0.4447 0.4447 0.7611 0.7611 0.8576 0.8576 1.0471 1.0471 1.2878 1.2878 1.3948 1.3948 1.9712 1.9712 2.0092 2.0092 4.7592 4.7592 4.7601 4.7601 5.4990 5.4990 5.5288 5.5288 7.2592 7.2592 k = 0.3333 0.5774 0.0876 ( 9858 PWs) bands (ev): -10.7893 -10.7893 -10.7890 -10.7890 -9.9806 -9.9806 -9.8099 -9.8099 -9.8067 -9.8067 -9.7783 -9.7783 -3.8878 -3.8878 -3.8794 -3.8794 -1.8900 -1.8900 -1.6925 -1.6925 -1.4812 -1.4812 -1.3622 -1.3622 -0.7123 -0.7123 -0.6930 -0.6930 0.0486 0.0486 0.3925 0.3925 0.4448 0.4448 0.7539 0.7539 0.8664 0.8664 1.0408 1.0408 1.2783 1.2783 1.3960 1.3960 1.9688 1.9688 2.0072 2.0072 4.7562 4.7562 4.7571 4.7571 5.5056 5.5056 5.5356 5.5356 7.2641 7.2641 k = 0.3333 0.5774 0.1095 ( 9867 PWs) bands (ev): -10.7889 -10.7889 -10.7886 -10.7886 -9.9783 -9.9783 -9.8105 -9.8105 -9.8073 -9.8073 -9.7807 -9.7807 -3.8880 -3.8880 -3.8796 -3.8796 -1.8890 -1.8890 -1.6959 -1.6959 -1.4829 -1.4829 -1.3674 -1.3674 -0.7018 -0.7018 -0.6862 -0.6862 0.0577 0.0577 0.3970 0.3970 0.4447 0.4447 0.7466 0.7466 0.8761 0.8761 1.0327 1.0327 1.2668 1.2668 1.3968 1.3968 1.9658 1.9658 2.0047 2.0047 4.7527 4.7527 4.7535 4.7535 5.5137 5.5137 5.5441 5.5441 7.2705 7.2705 k = 0.3333 0.5774 0.1314 ( 9888 PWs) bands (ev): -10.7884 -10.7884 -10.7881 -10.7881 -9.9756 -9.9756 -9.8112 -9.8112 -9.8080 -9.8080 -9.7838 -9.7838 -3.8883 -3.8883 -3.8799 -3.8799 -1.8878 -1.8878 -1.6999 -1.6999 -1.4850 -1.4850 -1.3733 -1.3733 -0.6895 -0.6895 -0.6781 -0.6781 0.0684 0.0684 0.4026 0.4026 0.4443 0.4443 0.7398 0.7398 0.8866 0.8866 1.0229 1.0229 1.2535 1.2535 1.3968 1.3968 1.9622 1.9622 2.0017 2.0017 4.7488 4.7488 4.7494 4.7494 5.5232 5.5232 5.5540 5.5540 7.2782 7.2782 k = 0.3333 0.5774 0.1533 ( 9873 PWs) bands (ev): -10.7879 -10.7879 -10.7876 -10.7876 -9.9723 -9.9723 -9.8120 -9.8120 -9.8088 -9.8088 -9.7872 -9.7872 -3.8885 -3.8885 -3.8801 -3.8801 -1.8864 -1.8864 -1.7044 -1.7044 -1.4874 -1.4874 -1.3797 -1.3797 -0.6758 -0.6758 -0.6690 -0.6690 0.0805 0.0805 0.4094 0.4094 0.4435 0.4435 0.7338 0.7338 0.8977 0.8977 1.0113 1.0113 1.2388 1.2388 1.3957 1.3957 1.9582 1.9582 1.9981 1.9981 4.7445 4.7445 4.7451 4.7451 5.5337 5.5337 5.5649 5.5649 7.2874 7.2874 k = 0.3333 0.5774 0.1752 ( 9882 PWs) bands (ev): -10.7873 -10.7873 -10.7870 -10.7870 -9.9686 -9.9686 -9.8129 -9.8129 -9.8097 -9.8097 -9.7912 -9.7912 -3.8888 -3.8888 -3.8804 -3.8804 -1.8849 -1.8849 -1.7091 -1.7091 -1.4902 -1.4902 -1.3866 -1.3866 -0.6610 -0.6610 -0.6590 -0.6590 0.0939 0.0939 0.4174 0.4174 0.4421 0.4421 0.7292 0.7292 0.9095 0.9095 0.9979 0.9979 1.2229 1.2229 1.3934 1.3934 1.9538 1.9538 1.9940 1.9940 4.7402 4.7402 4.7407 4.7407 5.5449 5.5449 5.5766 5.5766 7.2981 7.2981 k = 0.3333 0.5774 0.1971 ( 9888 PWs) bands (ev): -10.7867 -10.7867 -10.7864 -10.7864 -9.9645 -9.9645 -9.8138 -9.8138 -9.8106 -9.8106 -9.7957 -9.7957 -3.8891 -3.8891 -3.8807 -3.8807 -1.8832 -1.8832 -1.7141 -1.7141 -1.4932 -1.4932 -1.3937 -1.3937 -0.6482 -0.6482 -0.6454 -0.6454 0.1082 0.1082 0.4267 0.4267 0.4399 0.4399 0.7263 0.7263 0.9219 0.9219 0.9829 0.9829 1.2058 1.2058 1.3898 1.3898 1.9491 1.9491 1.9895 1.9895 4.7360 4.7360 4.7363 4.7363 5.5566 5.5566 5.5888 5.5888 7.3102 7.3102 k = 0.3333 0.5774 0.2190 ( 9891 PWs) bands (ev): -10.7860 -10.7860 -10.7857 -10.7857 -9.9599 -9.9599 -9.8148 -9.8148 -9.8116 -9.8116 -9.8006 -9.8006 -3.8894 -3.8894 -3.8810 -3.8810 -1.8813 -1.8813 -1.7191 -1.7191 -1.4965 -1.4965 -1.4008 -1.4008 -0.6369 -0.6369 -0.6293 -0.6293 0.1234 0.1234 0.4367 0.4367 0.4373 0.4373 0.7254 0.7254 0.9350 0.9350 0.9661 0.9661 1.1877 1.1877 1.3846 1.3846 1.9442 1.9442 1.9845 1.9845 4.7319 4.7319 4.7322 4.7322 5.5685 5.5685 5.6013 5.6013 7.3237 7.3237 k = 0.3333 0.5774 0.2409 ( 9909 PWs) bands (ev): -10.7854 -10.7854 -10.7850 -10.7850 -9.9549 -9.9549 -9.8158 -9.8158 -9.8126 -9.8126 -9.8058 -9.8058 -3.8897 -3.8897 -3.8813 -3.8813 -1.8794 -1.8794 -1.7242 -1.7242 -1.5000 -1.5000 -1.4079 -1.4079 -0.6254 -0.6254 -0.6132 -0.6132 0.1390 0.1390 0.4325 0.4325 0.4494 0.4494 0.7266 0.7266 0.9477 0.9477 0.9486 0.9486 1.1690 1.1690 1.3778 1.3778 1.9392 1.9392 1.9793 1.9793 4.7281 4.7281 4.7283 4.7283 5.5803 5.5803 5.6137 5.6137 7.3387 7.3387 k = 0.3333 0.5774 0.2628 ( 9888 PWs) bands (ev): -10.7847 -10.7847 -10.7844 -10.7844 -9.9496 -9.9496 -9.8168 -9.8168 -9.8136 -9.8136 -9.8115 -9.8115 -3.8900 -3.8900 -3.8815 -3.8815 -1.8775 -1.8775 -1.7292 -1.7292 -1.5036 -1.5036 -1.4147 -1.4147 -0.6138 -0.6138 -0.5972 -0.5972 0.1551 0.1551 0.4271 0.4271 0.4630 0.4630 0.7302 0.7302 0.9279 0.9279 0.9628 0.9628 1.1500 1.1500 1.3693 1.3693 1.9342 1.9342 1.9738 1.9738 4.7247 4.7247 4.7247 4.7247 5.5919 5.5919 5.6258 5.6258 7.3550 7.3550 k = 0.3333 0.5774 0.2847 ( 9906 PWs) bands (ev): -10.7840 -10.7840 -10.7837 -10.7837 -9.9439 -9.9439 -9.8180 -9.8180 -9.8173 -9.8173 -9.8145 -9.8145 -3.8903 -3.8903 -3.8818 -3.8818 -1.8755 -1.8755 -1.7339 -1.7339 -1.5072 -1.5072 -1.4212 -1.4212 -0.6024 -0.6024 -0.5818 -0.5818 0.1713 0.1713 0.4205 0.4205 0.4780 0.4780 0.7362 0.7362 0.9065 0.9065 0.9770 0.9770 1.1312 1.1312 1.3591 1.3591 1.9293 1.9293 1.9683 1.9683 4.7216 4.7216 4.7217 4.7217 5.6029 5.6029 5.6374 5.6374 7.3727 7.3727 k = 0.3333 0.5774 0.3066 ( 9906 PWs) bands (ev): -10.7834 -10.7834 -10.7831 -10.7831 -9.9379 -9.9379 -9.8239 -9.8239 -9.8187 -9.8187 -9.8155 -9.8155 -3.8906 -3.8906 -3.8821 -3.8821 -1.8735 -1.8735 -1.7384 -1.7384 -1.5108 -1.5108 -1.4273 -1.4273 -0.5914 -0.5914 -0.5671 -0.5671 0.1876 0.1876 0.4127 0.4127 0.4946 0.4946 0.7444 0.7444 0.8839 0.8839 0.9906 0.9906 1.1136 1.1136 1.3471 1.3471 1.9246 1.9246 1.9628 1.9628 4.7189 4.7189 4.7190 4.7190 5.6131 5.6131 5.6482 5.6482 7.3917 7.3917 k = 0.3333 0.5774 0.3285 ( 9903 PWs) bands (ev): -10.7828 -10.7828 -10.7825 -10.7825 -9.9315 -9.9315 -9.8305 -9.8305 -9.8196 -9.8196 -9.8164 -9.8164 -3.8908 -3.8908 -3.8824 -3.8824 -1.8716 -1.8716 -1.7425 -1.7425 -1.5142 -1.5142 -1.4328 -1.4328 -0.5812 -0.5812 -0.5536 -0.5536 0.2037 0.2037 0.4038 0.4038 0.5127 0.5127 0.7547 0.7547 0.8601 0.8601 1.0014 1.0014 1.0995 1.0995 1.3334 1.3334 1.9203 1.9203 1.9575 1.9575 4.7166 4.7166 4.7168 4.7168 5.6225 5.6225 5.6581 5.6581 7.4118 7.4118 k = 0.3333 0.5774 0.3504 ( 9897 PWs) bands (ev): -10.7822 -10.7822 -10.7819 -10.7819 -9.9249 -9.9249 -9.8373 -9.8373 -9.8204 -9.8204 -9.8172 -9.8172 -3.8911 -3.8911 -3.8826 -3.8826 -1.8698 -1.8698 -1.7462 -1.7462 -1.5173 -1.5173 -1.4378 -1.4378 -0.5718 -0.5718 -0.5413 -0.5413 0.2197 0.2197 0.3941 0.3941 0.5323 0.5323 0.7668 0.7668 0.8352 0.8352 1.0058 1.0058 1.0928 1.0928 1.3180 1.3180 1.9163 1.9163 1.9525 1.9525 4.7148 4.7148 4.7151 4.7151 5.6309 5.6309 5.6670 5.6670 7.4327 7.4327 k = 0.3333 0.5774 0.3723 ( 9909 PWs) bands (ev): -10.7817 -10.7817 -10.7815 -10.7815 -9.9181 -9.9181 -9.8444 -9.8444 -9.8211 -9.8211 -9.8179 -9.8179 -3.8913 -3.8913 -3.8828 -3.8828 -1.8682 -1.8682 -1.7495 -1.7495 -1.5202 -1.5202 -1.4420 -1.4420 -0.5635 -0.5635 -0.5306 -0.5306 0.2353 0.2353 0.3835 0.3835 0.5533 0.5533 0.7802 0.7802 0.8096 0.8096 1.0006 1.0006 1.0968 1.0968 1.3011 1.3011 1.9128 1.9128 1.9481 1.9481 4.7133 4.7133 4.7136 4.7136 5.6382 5.6382 5.6747 5.6747 7.4543 7.4543 k = 0.3333 0.5774 0.3942 ( 9885 PWs) bands (ev): -10.7813 -10.7813 -10.7810 -10.7810 -9.9110 -9.9110 -9.8516 -9.8516 -9.8217 -9.8217 -9.8185 -9.8185 -3.8914 -3.8914 -3.8830 -3.8830 -1.8668 -1.8668 -1.7522 -1.7522 -1.5226 -1.5226 -1.4456 -1.4456 -0.5565 -0.5565 -0.5215 -0.5215 0.2505 0.2505 0.3724 0.3724 0.5756 0.5756 0.7833 0.7833 0.7946 0.7946 0.9883 0.9883 1.1093 1.1093 1.2829 1.2829 1.9098 1.9098 1.9442 1.9442 4.7122 4.7122 4.7126 4.7126 5.6442 5.6442 5.6811 5.6811 7.4762 7.4762 k = 0.3333 0.5774 0.4161 ( 9885 PWs) bands (ev): -10.7810 -10.7810 -10.7807 -10.7807 -9.9038 -9.9038 -9.8590 -9.8590 -9.8222 -9.8222 -9.8190 -9.8190 -3.8916 -3.8916 -3.8831 -3.8831 -1.8656 -1.8656 -1.7544 -1.7544 -1.5246 -1.5246 -1.4484 -1.4484 -0.5508 -0.5508 -0.5143 -0.5143 0.2649 0.2649 0.3611 0.3611 0.5991 0.5991 0.7565 0.7565 0.8090 0.8090 0.9730 0.9730 1.1264 1.1264 1.2638 1.2638 1.9074 1.9074 1.9411 1.9411 4.7113 4.7113 4.7118 4.7118 5.6489 5.6489 5.6861 5.6861 7.4978 7.4978 k = 0.3333 0.5774 0.4380 ( 9900 PWs) bands (ev): -10.7808 -10.7808 -10.7805 -10.7805 -9.8965 -9.8965 -9.8664 -9.8664 -9.8226 -9.8226 -9.8193 -9.8193 -3.8917 -3.8917 -3.8832 -3.8832 -1.8648 -1.8648 -1.7560 -1.7560 -1.5260 -1.5260 -1.4505 -1.4505 -0.5467 -0.5467 -0.5091 -0.5091 0.2781 0.2781 0.3501 0.3501 0.6236 0.6236 0.7297 0.7297 0.8223 0.8223 0.9583 0.9583 1.1453 1.1453 1.2444 1.2444 1.9057 1.9057 1.9388 1.9388 4.7108 4.7108 4.7113 4.7113 5.6523 5.6523 5.6897 5.6897 7.5180 7.5180 k = 0.3333 0.5774 0.4599 ( 9903 PWs) bands (ev): -10.7806 -10.7806 -10.7803 -10.7803 -9.8891 -9.8891 -9.8739 -9.8739 -9.8228 -9.8228 -9.8195 -9.8195 -3.8917 -3.8917 -3.8833 -3.8833 -1.8643 -1.8643 -1.7569 -1.7569 -1.5269 -1.5269 -1.4517 -1.4517 -0.5442 -0.5442 -0.5060 -0.5060 0.2886 0.2886 0.3408 0.3408 0.6489 0.6489 0.7031 0.7031 0.8324 0.8324 0.9471 0.9471 1.1630 1.1630 1.2266 1.2266 1.9047 1.9047 1.9374 1.9374 4.7105 4.7105 4.7109 4.7109 5.6544 5.6544 5.6919 5.6919 7.5346 7.5346 k = 0.3333 0.5774 0.4818 ( 9876 PWs) bands (ev): -10.7806 -10.7806 -10.7803 -10.7803 -9.8829 -9.8829 -9.8801 -9.8801 -9.8229 -9.8229 -9.8196 -9.8196 -3.8918 -3.8918 -3.8833 -3.8833 -1.8641 -1.8641 -1.7572 -1.7572 -1.5272 -1.5272 -1.4521 -1.4521 -0.5434 -0.5434 -0.5049 -0.5049 0.2932 0.2932 0.3367 0.3367 0.6698 0.6698 0.6816 0.6816 0.8363 0.8363 0.9428 0.9428 1.1721 1.1721 1.2175 1.2175 1.9043 1.9043 1.9369 1.9369 4.7104 4.7104 4.7108 4.7108 5.6551 5.6551 5.6926 5.6926 7.5418 7.5418 Writing output data file BI3.save init_run : 2.48s CPU 13.13s WALL ( 1 calls) electrons : 1209.87s CPU 1220.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.42s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 1209.85s CPU 1219.61s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.87s WALL ( 1 calls) v_h : 0.03s CPU 0.03s WALL ( 1 calls) v_xc : 0.09s CPU 0.61s WALL ( 1 calls) newd : 0.79s CPU 1.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.27s WALL ( 217 calls) cegterg : 1151.61s CPU 1158.57s WALL ( 857 calls) Called by sum_band: Called by *egterg: h_psi : 598.71s CPU 609.36s WALL ( 16267 calls) s_psi : 68.62s CPU 69.24s WALL ( 16267 calls) g_psi : 1.47s CPU 1.46s WALL ( 15193 calls) cdiaghg : 328.34s CPU 324.95s WALL ( 15410 calls) cegterg:over : 82.92s CPU 80.54s WALL ( 15193 calls) cegterg:upda : 31.33s CPU 36.46s WALL ( 15193 calls) cegterg:last : 21.12s CPU 21.75s WALL ( 1725 calls) Called by h_psi: h_psi:vloc : 459.47s CPU 467.54s WALL ( 16267 calls) h_psi:vnl : 138.28s CPU 140.12s WALL ( 16267 calls) add_vuspsi : 55.45s CPU 60.68s WALL ( 16267 calls) General routines calbec : 82.76s CPU 79.30s WALL ( 16267 calls) fft : 0.31s CPU 1.27s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 432.61s CPU 435.88s WALL ( 1136832 calls) interpolate : 0.18s CPU 0.19s WALL ( 4 calls) davcio : 0.04s CPU 2.15s WALL ( 434 calls) Parallel routines fft_scatter : 233.93s CPU 235.39s WALL ( 1136855 calls) PWSCF : 21m15.42s CPU 23m48.76s WALL This run was terminated on: 6:51:51 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=