Program PWSCF v.5.1.1 starts on 31Jul2015 at 6:28:18 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: ./BBr3.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 68 42 12 3402 1636 244 Max 69 43 14 3407 1657 248 Sum 3295 2053 583 163437 78995 11785 bravais-lattice index = 14 lattice parameter (alat) = 12.1517 a.u. unit-cell volume = 1654.5431 (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 = 50.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.151694 celldm(2)= 1.000000 celldm(3)= 1.064724 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 1.064724 ) 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 0.939211 ) PseudoPot. # 1 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 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 Br 7.00 79.90400 Br( 1.00) B 3.00 10.81100 B( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C3 2 C3^2 3 i 4 S6^5 5 S6 6 -E -1 -C3 -2 -C3^2 -3 -i -4 -S6^5 -5 -S6 -6 Cartesian axes number of k points= 236 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 2) = ( 0.0172414 0.0099543 -0.0000000), wk = 0.0042373 k( 3) = ( 0.0344828 0.0199086 -0.0000000), wk = 0.0042373 k( 4) = ( 0.0517241 0.0298629 -0.0000000), wk = 0.0042373 k( 5) = ( 0.0689655 0.0398173 -0.0000000), wk = 0.0042373 k( 6) = ( 0.0862069 0.0497716 -0.0000000), wk = 0.0042373 k( 7) = ( 0.1034483 0.0597259 -0.0000000), wk = 0.0042373 k( 8) = ( 0.1206897 0.0696802 -0.0000000), wk = 0.0042373 k( 9) = ( 0.1379310 0.0796345 -0.0000000), wk = 0.0042373 k( 10) = ( 0.1551724 0.0895888 -0.0000000), wk = 0.0042373 k( 11) = ( 0.1724138 0.0995431 -0.0000000), wk = 0.0042373 k( 12) = ( 0.1896552 0.1094975 -0.0000000), wk = 0.0042373 k( 13) = ( 0.2068966 0.1194518 -0.0000000), wk = 0.0042373 k( 14) = ( 0.2241379 0.1294061 -0.0000000), wk = 0.0042373 k( 15) = ( 0.2413793 0.1393604 -0.0000000), wk = 0.0042373 k( 16) = ( 0.2586207 0.1493147 -0.0000000), wk = 0.0042373 k( 17) = ( 0.2758621 0.1592690 -0.0000000), wk = 0.0042373 k( 18) = ( 0.2931034 0.1692234 -0.0000000), wk = 0.0042373 k( 19) = ( 0.3103448 0.1791777 -0.0000000), wk = 0.0042373 k( 20) = ( 0.3275862 0.1891320 -0.0000000), wk = 0.0042373 k( 21) = ( 0.3448276 0.1990863 -0.0000000), wk = 0.0042373 k( 22) = ( 0.3620690 0.2090406 -0.0000000), wk = 0.0042373 k( 23) = ( 0.3793103 0.2189949 -0.0000000), wk = 0.0042373 k( 24) = ( 0.3965517 0.2289492 -0.0000000), wk = 0.0042373 k( 25) = ( 0.4137931 0.2389036 -0.0000000), wk = 0.0042373 k( 26) = ( 0.4310345 0.2488579 -0.0000000), wk = 0.0042373 k( 27) = ( 0.4482759 0.2588122 -0.0000000), wk = 0.0042373 k( 28) = ( 0.4655172 0.2687665 -0.0000000), wk = 0.0042373 k( 29) = ( 0.4827586 0.2787208 -0.0000000), wk = 0.0042373 k( 30) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0042373 k( 31) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0042373 k( 32) = ( 0.4901961 0.3056560 -0.0000000), wk = 0.0042373 k( 33) = ( 0.4803922 0.3226369 -0.0000000), wk = 0.0042373 k( 34) = ( 0.4705882 0.3396178 -0.0000000), wk = 0.0042373 k( 35) = ( 0.4607843 0.3565987 -0.0000000), wk = 0.0042373 k( 36) = ( 0.4509804 0.3735796 -0.0000000), wk = 0.0042373 k( 37) = ( 0.4411765 0.3905605 -0.0000000), wk = 0.0042373 k( 38) = ( 0.4313726 0.4075414 -0.0000000), wk = 0.0042373 k( 39) = ( 0.4215686 0.4245223 -0.0000000), wk = 0.0042373 k( 40) = ( 0.4117647 0.4415032 -0.0000000), wk = 0.0042373 k( 41) = ( 0.4019608 0.4584840 -0.0000000), wk = 0.0042373 k( 42) = ( 0.3921569 0.4754649 -0.0000000), wk = 0.0042373 k( 43) = ( 0.3823529 0.4924458 -0.0000000), wk = 0.0042373 k( 44) = ( 0.3725490 0.5094267 -0.0000000), wk = 0.0042373 k( 45) = ( 0.3627451 0.5264076 -0.0000000), wk = 0.0042373 k( 46) = ( 0.3529412 0.5433885 -0.0000000), wk = 0.0042373 k( 47) = ( 0.3431373 0.5603694 -0.0000000), wk = 0.0042373 k( 48) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0042373 k( 49) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0042373 k( 50) = ( 0.3232323 0.5598548 -0.0000000), wk = 0.0042373 k( 51) = ( 0.3131313 0.5423593 -0.0000000), wk = 0.0042373 k( 52) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0042373 k( 53) = ( 0.2929293 0.5073684 -0.0000000), wk = 0.0042373 k( 54) = ( 0.2828283 0.4898730 -0.0000000), wk = 0.0042373 k( 55) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0042373 k( 56) = ( 0.2626263 0.4548820 -0.0000000), wk = 0.0042373 k( 57) = ( 0.2525252 0.4373866 -0.0000000), wk = 0.0042373 k( 58) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0042373 k( 59) = ( 0.2323232 0.4023956 -0.0000000), wk = 0.0042373 k( 60) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0042373 k( 61) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0042373 k( 62) = ( 0.2020202 0.3499093 -0.0000000), wk = 0.0042373 k( 63) = ( 0.1919192 0.3324138 -0.0000000), wk = 0.0042373 k( 64) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0042373 k( 65) = ( 0.1717172 0.2974229 -0.0000000), wk = 0.0042373 k( 66) = ( 0.1616162 0.2799274 -0.0000000), wk = 0.0042373 k( 67) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0042373 k( 68) = ( 0.1414141 0.2449365 -0.0000000), wk = 0.0042373 k( 69) = ( 0.1313131 0.2274410 -0.0000000), wk = 0.0042373 k( 70) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0042373 k( 71) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0042373 k( 72) = ( 0.1010101 0.1749546 -0.0000000), wk = 0.0042373 k( 73) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0042373 k( 74) = ( 0.0808081 0.1399637 -0.0000000), wk = 0.0042373 k( 75) = ( 0.0707071 0.1224682 -0.0000000), wk = 0.0042373 k( 76) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0042373 k( 77) = ( 0.0505051 0.0874773 -0.0000000), wk = 0.0042373 k( 78) = ( 0.0404040 0.0699819 -0.0000000), wk = 0.0042373 k( 79) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0042373 k( 80) = ( 0.0202020 0.0349909 -0.0000000), wk = 0.0042373 k( 81) = ( 0.0101010 0.0174955 -0.0000000), wk = 0.0042373 k( 82) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 83) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 84) = ( 0.0000000 0.0000000 0.0204176), wk = 0.0042373 k( 85) = ( 0.0000000 0.0000000 0.0408352), wk = 0.0042373 k( 86) = ( 0.0000000 0.0000000 0.0612529), wk = 0.0042373 k( 87) = ( 0.0000000 0.0000000 0.0816705), wk = 0.0042373 k( 88) = ( 0.0000000 0.0000000 0.1020881), wk = 0.0042373 k( 89) = ( 0.0000000 0.0000000 0.1225057), wk = 0.0042373 k( 90) = ( 0.0000000 0.0000000 0.1429234), wk = 0.0042373 k( 91) = ( 0.0000000 0.0000000 0.1633410), wk = 0.0042373 k( 92) = ( 0.0000000 0.0000000 0.1837586), wk = 0.0042373 k( 93) = ( 0.0000000 0.0000000 0.2041762), wk = 0.0042373 k( 94) = ( 0.0000000 0.0000000 0.2245939), wk = 0.0042373 k( 95) = ( 0.0000000 0.0000000 0.2450115), wk = 0.0042373 k( 96) = ( 0.0000000 0.0000000 0.2654291), wk = 0.0042373 k( 97) = ( 0.0000000 0.0000000 0.2858467), wk = 0.0042373 k( 98) = ( 0.0000000 0.0000000 0.3062644), wk = 0.0042373 k( 99) = ( 0.0000000 0.0000000 0.3266820), wk = 0.0042373 k( 100) = ( 0.0000000 0.0000000 0.3470996), wk = 0.0042373 k( 101) = ( 0.0000000 0.0000000 0.3675172), wk = 0.0042373 k( 102) = ( 0.0000000 0.0000000 0.3879349), wk = 0.0042373 k( 103) = ( 0.0000000 0.0000000 0.4083525), wk = 0.0042373 k( 104) = ( 0.0000000 0.0000000 0.4287701), wk = 0.0042373 k( 105) = ( 0.0000000 0.0000000 0.4491877), wk = 0.0042373 k( 106) = ( 0.0000000 0.0000000 0.4696054), wk = 0.0042373 k( 107) = ( 0.0000000 0.0000000 0.4696054), wk = 0.0042373 k( 108) = ( 0.0172414 0.0099543 0.4696054), wk = 0.0042373 k( 109) = ( 0.0344828 0.0199086 0.4696054), wk = 0.0042373 k( 110) = ( 0.0517241 0.0298629 0.4696054), wk = 0.0042373 k( 111) = ( 0.0689655 0.0398173 0.4696054), wk = 0.0042373 k( 112) = ( 0.0862069 0.0497716 0.4696054), wk = 0.0042373 k( 113) = ( 0.1034483 0.0597259 0.4696054), wk = 0.0042373 k( 114) = ( 0.1206897 0.0696802 0.4696054), wk = 0.0042373 k( 115) = ( 0.1379310 0.0796345 0.4696054), wk = 0.0042373 k( 116) = ( 0.1551724 0.0895888 0.4696054), wk = 0.0042373 k( 117) = ( 0.1724138 0.0995431 0.4696054), wk = 0.0042373 k( 118) = ( 0.1896552 0.1094975 0.4696054), wk = 0.0042373 k( 119) = ( 0.2068966 0.1194518 0.4696054), wk = 0.0042373 k( 120) = ( 0.2241379 0.1294061 0.4696054), wk = 0.0042373 k( 121) = ( 0.2413793 0.1393604 0.4696054), wk = 0.0042373 k( 122) = ( 0.2586207 0.1493147 0.4696054), wk = 0.0042373 k( 123) = ( 0.2758621 0.1592690 0.4696054), wk = 0.0042373 k( 124) = ( 0.2931034 0.1692234 0.4696054), wk = 0.0042373 k( 125) = ( 0.3103448 0.1791777 0.4696054), wk = 0.0042373 k( 126) = ( 0.3275862 0.1891320 0.4696054), wk = 0.0042373 k( 127) = ( 0.3448276 0.1990863 0.4696054), wk = 0.0042373 k( 128) = ( 0.3620690 0.2090406 0.4696054), wk = 0.0042373 k( 129) = ( 0.3793103 0.2189949 0.4696054), wk = 0.0042373 k( 130) = ( 0.3965517 0.2289492 0.4696054), wk = 0.0042373 k( 131) = ( 0.4137931 0.2389036 0.4696054), wk = 0.0042373 k( 132) = ( 0.4310345 0.2488579 0.4696054), wk = 0.0042373 k( 133) = ( 0.4482759 0.2588122 0.4696054), wk = 0.0042373 k( 134) = ( 0.4655172 0.2687665 0.4696054), wk = 0.0042373 k( 135) = ( 0.4827586 0.2787208 0.4696054), wk = 0.0042373 k( 136) = ( 0.5000000 0.2886751 0.4696054), wk = 0.0042373 k( 137) = ( 0.5000000 0.2886751 0.4696054), wk = 0.0042373 k( 138) = ( 0.4901961 0.3056560 0.4696054), wk = 0.0042373 k( 139) = ( 0.4803922 0.3226369 0.4696054), wk = 0.0042373 k( 140) = ( 0.4705882 0.3396178 0.4696054), wk = 0.0042373 k( 141) = ( 0.4607843 0.3565987 0.4696054), wk = 0.0042373 k( 142) = ( 0.4509804 0.3735796 0.4696054), wk = 0.0042373 k( 143) = ( 0.4411765 0.3905605 0.4696054), wk = 0.0042373 k( 144) = ( 0.4313726 0.4075414 0.4696054), wk = 0.0042373 k( 145) = ( 0.4215686 0.4245223 0.4696054), wk = 0.0042373 k( 146) = ( 0.4117647 0.4415032 0.4696054), wk = 0.0042373 k( 147) = ( 0.4019608 0.4584840 0.4696054), wk = 0.0042373 k( 148) = ( 0.3921569 0.4754649 0.4696054), wk = 0.0042373 k( 149) = ( 0.3823529 0.4924458 0.4696054), wk = 0.0042373 k( 150) = ( 0.3725490 0.5094267 0.4696054), wk = 0.0042373 k( 151) = ( 0.3627451 0.5264076 0.4696054), wk = 0.0042373 k( 152) = ( 0.3529412 0.5433885 0.4696054), wk = 0.0042373 k( 153) = ( 0.3431373 0.5603694 0.4696054), wk = 0.0042373 k( 154) = ( 0.3333333 0.5773503 0.4696054), wk = 0.0042373 k( 155) = ( 0.3333333 0.5773503 0.4696054), wk = 0.0042373 k( 156) = ( 0.3232323 0.5598548 0.4696054), wk = 0.0042373 k( 157) = ( 0.3131313 0.5423593 0.4696054), wk = 0.0042373 k( 158) = ( 0.3030303 0.5248639 0.4696054), wk = 0.0042373 k( 159) = ( 0.2929293 0.5073684 0.4696054), wk = 0.0042373 k( 160) = ( 0.2828283 0.4898730 0.4696054), wk = 0.0042373 k( 161) = ( 0.2727273 0.4723775 0.4696054), wk = 0.0042373 k( 162) = ( 0.2626263 0.4548820 0.4696054), wk = 0.0042373 k( 163) = ( 0.2525252 0.4373866 0.4696054), wk = 0.0042373 k( 164) = ( 0.2424242 0.4198911 0.4696054), wk = 0.0042373 k( 165) = ( 0.2323232 0.4023956 0.4696054), wk = 0.0042373 k( 166) = ( 0.2222222 0.3849002 0.4696054), wk = 0.0042373 k( 167) = ( 0.2121212 0.3674047 0.4696054), wk = 0.0042373 k( 168) = ( 0.2020202 0.3499093 0.4696054), wk = 0.0042373 k( 169) = ( 0.1919192 0.3324138 0.4696054), wk = 0.0042373 k( 170) = ( 0.1818182 0.3149183 0.4696054), wk = 0.0042373 k( 171) = ( 0.1717172 0.2974229 0.4696054), wk = 0.0042373 k( 172) = ( 0.1616162 0.2799274 0.4696054), wk = 0.0042373 k( 173) = ( 0.1515151 0.2624319 0.4696054), wk = 0.0042373 k( 174) = ( 0.1414141 0.2449365 0.4696054), wk = 0.0042373 k( 175) = ( 0.1313131 0.2274410 0.4696054), wk = 0.0042373 k( 176) = ( 0.1212121 0.2099456 0.4696054), wk = 0.0042373 k( 177) = ( 0.1111111 0.1924501 0.4696054), wk = 0.0042373 k( 178) = ( 0.1010101 0.1749546 0.4696054), wk = 0.0042373 k( 179) = ( 0.0909091 0.1574592 0.4696054), wk = 0.0042373 k( 180) = ( 0.0808081 0.1399637 0.4696054), wk = 0.0042373 k( 181) = ( 0.0707071 0.1224682 0.4696054), wk = 0.0042373 k( 182) = ( 0.0606061 0.1049728 0.4696054), wk = 0.0042373 k( 183) = ( 0.0505051 0.0874773 0.4696054), wk = 0.0042373 k( 184) = ( 0.0404040 0.0699819 0.4696054), wk = 0.0042373 k( 185) = ( 0.0303030 0.0524864 0.4696054), wk = 0.0042373 k( 186) = ( 0.0202020 0.0349909 0.4696054), wk = 0.0042373 k( 187) = ( 0.0101010 0.0174955 0.4696054), wk = 0.0042373 k( 188) = ( 0.0000000 0.0000000 0.4696054), wk = 0.0042373 k( 189) = ( 0.5000000 0.2886751 0.4696054), wk = 0.0042373 k( 190) = ( 0.5000000 0.2886751 0.4491877), wk = 0.0042373 k( 191) = ( 0.5000000 0.2886751 0.4287701), wk = 0.0042373 k( 192) = ( 0.5000000 0.2886751 0.4083525), wk = 0.0042373 k( 193) = ( 0.5000000 0.2886751 0.3879349), wk = 0.0042373 k( 194) = ( 0.5000000 0.2886751 0.3675172), wk = 0.0042373 k( 195) = ( 0.5000000 0.2886751 0.3470996), wk = 0.0042373 k( 196) = ( 0.5000000 0.2886751 0.3266820), wk = 0.0042373 k( 197) = ( 0.5000000 0.2886751 0.3062644), wk = 0.0042373 k( 198) = ( 0.5000000 0.2886751 0.2858467), wk = 0.0042373 k( 199) = ( 0.5000000 0.2886751 0.2654291), wk = 0.0042373 k( 200) = ( 0.5000000 0.2886751 0.2450115), wk = 0.0042373 k( 201) = ( 0.5000000 0.2886751 0.2245939), wk = 0.0042373 k( 202) = ( 0.5000000 0.2886751 0.2041762), wk = 0.0042373 k( 203) = ( 0.5000000 0.2886751 0.1837586), wk = 0.0042373 k( 204) = ( 0.5000000 0.2886751 0.1633410), wk = 0.0042373 k( 205) = ( 0.5000000 0.2886751 0.1429234), wk = 0.0042373 k( 206) = ( 0.5000000 0.2886751 0.1225057), wk = 0.0042373 k( 207) = ( 0.5000000 0.2886751 0.1020881), wk = 0.0042373 k( 208) = ( 0.5000000 0.2886751 0.0816705), wk = 0.0042373 k( 209) = ( 0.5000000 0.2886751 0.0612529), wk = 0.0042373 k( 210) = ( 0.5000000 0.2886751 0.0408352), wk = 0.0042373 k( 211) = ( 0.5000000 0.2886751 0.0204176), wk = 0.0042373 k( 212) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0042373 k( 213) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0042373 k( 214) = ( 0.3333333 0.5773503 0.0204176), wk = 0.0042373 k( 215) = ( 0.3333333 0.5773503 0.0408352), wk = 0.0042373 k( 216) = ( 0.3333333 0.5773503 0.0612529), wk = 0.0042373 k( 217) = ( 0.3333333 0.5773503 0.0816705), wk = 0.0042373 k( 218) = ( 0.3333333 0.5773503 0.1020881), wk = 0.0042373 k( 219) = ( 0.3333333 0.5773503 0.1225057), wk = 0.0042373 k( 220) = ( 0.3333333 0.5773503 0.1429234), wk = 0.0042373 k( 221) = ( 0.3333333 0.5773503 0.1633410), wk = 0.0042373 k( 222) = ( 0.3333333 0.5773503 0.1837586), wk = 0.0042373 k( 223) = ( 0.3333333 0.5773503 0.2041762), wk = 0.0042373 k( 224) = ( 0.3333333 0.5773503 0.2245939), wk = 0.0042373 k( 225) = ( 0.3333333 0.5773503 0.2450115), wk = 0.0042373 k( 226) = ( 0.3333333 0.5773503 0.2654291), wk = 0.0042373 k( 227) = ( 0.3333333 0.5773503 0.2858467), wk = 0.0042373 k( 228) = ( 0.3333333 0.5773503 0.3062644), wk = 0.0042373 k( 229) = ( 0.3333333 0.5773503 0.3266820), wk = 0.0042373 k( 230) = ( 0.3333333 0.5773503 0.3470996), wk = 0.0042373 k( 231) = ( 0.3333333 0.5773503 0.3675172), wk = 0.0042373 k( 232) = ( 0.3333333 0.5773503 0.3879349), wk = 0.0042373 k( 233) = ( 0.3333333 0.5773503 0.4083525), wk = 0.0042373 k( 234) = ( 0.3333333 0.5773503 0.4287701), wk = 0.0042373 k( 235) = ( 0.3333333 0.5773503 0.4491877), wk = 0.0042373 k( 236) = ( 0.3333333 0.5773503 0.4696054), wk = 0.0042373 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 2) = ( 0.0172414 0.0000000 -0.0000000), wk = 0.0042373 k( 3) = ( 0.0344828 0.0000000 -0.0000000), wk = 0.0042373 k( 4) = ( 0.0517241 0.0000000 0.0000000), wk = 0.0042373 k( 5) = ( 0.0689655 0.0000000 -0.0000000), wk = 0.0042373 k( 6) = ( 0.0862069 0.0000000 -0.0000000), wk = 0.0042373 k( 7) = ( 0.1034483 0.0000000 0.0000000), wk = 0.0042373 k( 8) = ( 0.1206897 0.0000000 -0.0000000), wk = 0.0042373 k( 9) = ( 0.1379310 0.0000000 -0.0000000), wk = 0.0042373 k( 10) = ( 0.1551724 0.0000000 0.0000000), wk = 0.0042373 k( 11) = ( 0.1724138 0.0000000 -0.0000000), wk = 0.0042373 k( 12) = ( 0.1896552 0.0000000 -0.0000000), wk = 0.0042373 k( 13) = ( 0.2068966 0.0000000 -0.0000000), wk = 0.0042373 k( 14) = ( 0.2241379 0.0000000 0.0000000), wk = 0.0042373 k( 15) = ( 0.2413793 0.0000000 -0.0000000), wk = 0.0042373 k( 16) = ( 0.2586207 0.0000000 -0.0000000), wk = 0.0042373 k( 17) = ( 0.2758621 0.0000000 -0.0000000), wk = 0.0042373 k( 18) = ( 0.2931034 0.0000000 -0.0000000), wk = 0.0042373 k( 19) = ( 0.3103448 0.0000000 0.0000000), wk = 0.0042373 k( 20) = ( 0.3275862 -0.0000000 -0.0000000), wk = 0.0042373 k( 21) = ( 0.3448276 -0.0000000 -0.0000000), wk = 0.0042373 k( 22) = ( 0.3620690 -0.0000000 -0.0000000), wk = 0.0042373 k( 23) = ( 0.3793103 0.0000000 -0.0000000), wk = 0.0042373 k( 24) = ( 0.3965517 0.0000000 0.0000000), wk = 0.0042373 k( 25) = ( 0.4137931 0.0000000 -0.0000000), wk = 0.0042373 k( 26) = ( 0.4310345 0.0000000 -0.0000000), wk = 0.0042373 k( 27) = ( 0.4482759 0.0000000 0.0000000), wk = 0.0042373 k( 28) = ( 0.4655172 0.0000000 0.0000000), wk = 0.0042373 k( 29) = ( 0.4827586 0.0000000 -0.0000000), wk = 0.0042373 k( 30) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0042373 k( 31) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0042373 k( 32) = ( 0.4901961 0.0196078 -0.0000000), wk = 0.0042373 k( 33) = ( 0.4803922 0.0392157 -0.0000000), wk = 0.0042373 k( 34) = ( 0.4705882 0.0588235 -0.0000000), wk = 0.0042373 k( 35) = ( 0.4607843 0.0784314 -0.0000000), wk = 0.0042373 k( 36) = ( 0.4509804 0.0980392 -0.0000000), wk = 0.0042373 k( 37) = ( 0.4411765 0.1176471 0.0000000), wk = 0.0042373 k( 38) = ( 0.4313726 0.1372549 0.0000000), wk = 0.0042373 k( 39) = ( 0.4215686 0.1568628 -0.0000000), wk = 0.0042373 k( 40) = ( 0.4117647 0.1764706 0.0000000), wk = 0.0042373 k( 41) = ( 0.4019608 0.1960784 -0.0000000), wk = 0.0042373 k( 42) = ( 0.3921569 0.2156863 -0.0000000), wk = 0.0042373 k( 43) = ( 0.3823529 0.2352941 0.0000000), wk = 0.0042373 k( 44) = ( 0.3725490 0.2549020 0.0000000), wk = 0.0042373 k( 45) = ( 0.3627451 0.2745098 0.0000000), wk = 0.0042373 k( 46) = ( 0.3529412 0.2941177 -0.0000000), wk = 0.0042373 k( 47) = ( 0.3431373 0.3137255 -0.0000000), wk = 0.0042373 k( 48) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0042373 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0042373 k( 50) = ( 0.3232323 0.3232323 -0.0000000), wk = 0.0042373 k( 51) = ( 0.3131313 0.3131313 -0.0000000), wk = 0.0042373 k( 52) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0042373 k( 53) = ( 0.2929293 0.2929293 0.0000000), wk = 0.0042373 k( 54) = ( 0.2828283 0.2828283 0.0000000), wk = 0.0042373 k( 55) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0042373 k( 56) = ( 0.2626263 0.2626263 0.0000000), wk = 0.0042373 k( 57) = ( 0.2525252 0.2525253 0.0000000), wk = 0.0042373 k( 58) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0042373 k( 59) = ( 0.2323232 0.2323232 0.0000000), wk = 0.0042373 k( 60) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0042373 k( 61) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0042373 k( 62) = ( 0.2020202 0.2020202 0.0000000), wk = 0.0042373 k( 63) = ( 0.1919192 0.1919192 -0.0000000), wk = 0.0042373 k( 64) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0042373 k( 65) = ( 0.1717172 0.1717172 -0.0000000), wk = 0.0042373 k( 66) = ( 0.1616162 0.1616162 -0.0000000), wk = 0.0042373 k( 67) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0042373 k( 68) = ( 0.1414141 0.1414141 0.0000000), wk = 0.0042373 k( 69) = ( 0.1313131 0.1313131 0.0000000), wk = 0.0042373 k( 70) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0042373 k( 71) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0042373 k( 72) = ( 0.1010101 0.1010101 0.0000000), wk = 0.0042373 k( 73) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0042373 k( 74) = ( 0.0808081 0.0808081 -0.0000000), wk = 0.0042373 k( 75) = ( 0.0707071 0.0707071 0.0000000), wk = 0.0042373 k( 76) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0042373 k( 77) = ( 0.0505051 0.0505051 0.0000000), wk = 0.0042373 k( 78) = ( 0.0404040 0.0404040 -0.0000000), wk = 0.0042373 k( 79) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0042373 k( 80) = ( 0.0202020 0.0202020 -0.0000000), wk = 0.0042373 k( 81) = ( 0.0101010 0.0101010 -0.0000000), wk = 0.0042373 k( 82) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 83) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0042373 k( 84) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0042373 k( 85) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0042373 k( 86) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0042373 k( 87) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0042373 k( 88) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0042373 k( 89) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0042373 k( 90) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0042373 k( 91) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0042373 k( 92) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0042373 k( 93) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0042373 k( 94) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0042373 k( 95) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0042373 k( 96) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0042373 k( 97) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0042373 k( 98) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0042373 k( 99) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0042373 k( 100) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0042373 k( 101) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0042373 k( 102) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0042373 k( 103) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0042373 k( 104) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0042373 k( 105) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0042373 k( 106) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042373 k( 107) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042373 k( 108) = ( 0.0172414 0.0000000 0.5000000), wk = 0.0042373 k( 109) = ( 0.0344828 0.0000000 0.5000000), wk = 0.0042373 k( 110) = ( 0.0517241 0.0000000 0.5000000), wk = 0.0042373 k( 111) = ( 0.0689655 0.0000000 0.5000000), wk = 0.0042373 k( 112) = ( 0.0862069 0.0000000 0.5000000), wk = 0.0042373 k( 113) = ( 0.1034483 0.0000000 0.5000000), wk = 0.0042373 k( 114) = ( 0.1206897 0.0000000 0.5000000), wk = 0.0042373 k( 115) = ( 0.1379310 0.0000000 0.5000000), wk = 0.0042373 k( 116) = ( 0.1551724 0.0000000 0.5000000), wk = 0.0042373 k( 117) = ( 0.1724138 0.0000000 0.5000000), wk = 0.0042373 k( 118) = ( 0.1896552 0.0000000 0.5000000), wk = 0.0042373 k( 119) = ( 0.2068966 0.0000000 0.5000000), wk = 0.0042373 k( 120) = ( 0.2241379 0.0000000 0.5000000), wk = 0.0042373 k( 121) = ( 0.2413793 0.0000000 0.5000000), wk = 0.0042373 k( 122) = ( 0.2586207 0.0000000 0.5000000), wk = 0.0042373 k( 123) = ( 0.2758621 0.0000000 0.5000000), wk = 0.0042373 k( 124) = ( 0.2931034 0.0000000 0.5000000), wk = 0.0042373 k( 125) = ( 0.3103448 0.0000000 0.5000000), wk = 0.0042373 k( 126) = ( 0.3275862 -0.0000000 0.5000000), wk = 0.0042373 k( 127) = ( 0.3448276 -0.0000000 0.5000000), wk = 0.0042373 k( 128) = ( 0.3620690 -0.0000000 0.5000000), wk = 0.0042373 k( 129) = ( 0.3793103 0.0000000 0.5000000), wk = 0.0042373 k( 130) = ( 0.3965517 0.0000000 0.5000000), wk = 0.0042373 k( 131) = ( 0.4137931 0.0000000 0.5000000), wk = 0.0042373 k( 132) = ( 0.4310345 0.0000000 0.5000000), wk = 0.0042373 k( 133) = ( 0.4482759 0.0000000 0.5000000), wk = 0.0042373 k( 134) = ( 0.4655172 0.0000000 0.5000000), wk = 0.0042373 k( 135) = ( 0.4827586 0.0000000 0.5000000), wk = 0.0042373 k( 136) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042373 k( 137) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042373 k( 138) = ( 0.4901961 0.0196078 0.5000000), wk = 0.0042373 k( 139) = ( 0.4803922 0.0392157 0.5000000), wk = 0.0042373 k( 140) = ( 0.4705882 0.0588235 0.5000000), wk = 0.0042373 k( 141) = ( 0.4607843 0.0784314 0.5000000), wk = 0.0042373 k( 142) = ( 0.4509804 0.0980392 0.5000000), wk = 0.0042373 k( 143) = ( 0.4411765 0.1176471 0.5000000), wk = 0.0042373 k( 144) = ( 0.4313726 0.1372549 0.5000000), wk = 0.0042373 k( 145) = ( 0.4215686 0.1568628 0.5000000), wk = 0.0042373 k( 146) = ( 0.4117647 0.1764706 0.5000000), wk = 0.0042373 k( 147) = ( 0.4019608 0.1960784 0.5000000), wk = 0.0042373 k( 148) = ( 0.3921569 0.2156863 0.5000000), wk = 0.0042373 k( 149) = ( 0.3823529 0.2352941 0.5000000), wk = 0.0042373 k( 150) = ( 0.3725490 0.2549020 0.5000000), wk = 0.0042373 k( 151) = ( 0.3627451 0.2745098 0.5000000), wk = 0.0042373 k( 152) = ( 0.3529412 0.2941177 0.5000000), wk = 0.0042373 k( 153) = ( 0.3431373 0.3137255 0.5000000), wk = 0.0042373 k( 154) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0042373 k( 155) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0042373 k( 156) = ( 0.3232323 0.3232323 0.5000000), wk = 0.0042373 k( 157) = ( 0.3131313 0.3131313 0.5000000), wk = 0.0042373 k( 158) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0042373 k( 159) = ( 0.2929293 0.2929293 0.5000000), wk = 0.0042373 k( 160) = ( 0.2828283 0.2828283 0.5000000), wk = 0.0042373 k( 161) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0042373 k( 162) = ( 0.2626263 0.2626263 0.5000000), wk = 0.0042373 k( 163) = ( 0.2525252 0.2525253 0.5000000), wk = 0.0042373 k( 164) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0042373 k( 165) = ( 0.2323232 0.2323232 0.5000000), wk = 0.0042373 k( 166) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0042373 k( 167) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0042373 k( 168) = ( 0.2020202 0.2020202 0.5000000), wk = 0.0042373 k( 169) = ( 0.1919192 0.1919192 0.5000000), wk = 0.0042373 k( 170) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0042373 k( 171) = ( 0.1717172 0.1717172 0.5000000), wk = 0.0042373 k( 172) = ( 0.1616162 0.1616162 0.5000000), wk = 0.0042373 k( 173) = ( 0.1515151 0.1515151 0.5000000), wk = 0.0042373 k( 174) = ( 0.1414141 0.1414141 0.5000000), wk = 0.0042373 k( 175) = ( 0.1313131 0.1313131 0.5000000), wk = 0.0042373 k( 176) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0042373 k( 177) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0042373 k( 178) = ( 0.1010101 0.1010101 0.5000000), wk = 0.0042373 k( 179) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0042373 k( 180) = ( 0.0808081 0.0808081 0.5000000), wk = 0.0042373 k( 181) = ( 0.0707071 0.0707071 0.5000000), wk = 0.0042373 k( 182) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0042373 k( 183) = ( 0.0505051 0.0505051 0.5000000), wk = 0.0042373 k( 184) = ( 0.0404040 0.0404040 0.5000000), wk = 0.0042373 k( 185) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0042373 k( 186) = ( 0.0202020 0.0202020 0.5000000), wk = 0.0042373 k( 187) = ( 0.0101010 0.0101010 0.5000000), wk = 0.0042373 k( 188) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0042373 k( 189) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0042373 k( 190) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0042373 k( 191) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0042373 k( 192) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0042373 k( 193) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0042373 k( 194) = ( 0.5000000 0.0000000 0.3913044), wk = 0.0042373 k( 195) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0042373 k( 196) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0042373 k( 197) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0042373 k( 198) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0042373 k( 199) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0042373 k( 200) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0042373 k( 201) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0042373 k( 202) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0042373 k( 203) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0042373 k( 204) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0042373 k( 205) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0042373 k( 206) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0042373 k( 207) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0042373 k( 208) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0042373 k( 209) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0042373 k( 210) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0042373 k( 211) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0042373 k( 212) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0042373 k( 213) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0042373 k( 214) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0042373 k( 215) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0042373 k( 216) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0042373 k( 217) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0042373 k( 218) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0042373 k( 219) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0042373 k( 220) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0042373 k( 221) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0042373 k( 222) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0042373 k( 223) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0042373 k( 224) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0042373 k( 225) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0042373 k( 226) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0042373 k( 227) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0042373 k( 228) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0042373 k( 229) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0042373 k( 230) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0042373 k( 231) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0042373 k( 232) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0042373 k( 233) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0042373 k( 234) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0042373 k( 235) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0042373 k( 236) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0042373 Dense grid: 163437 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 78995 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 416, 58) NL pseudopotentials 0.36 Mb ( 208, 112) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3407) G-vector shells 0.01 Mb ( 1589) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 416, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.20 Mb ( 112, 2, 58) The potential is recalculated from file : ./BBr3.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 44.3 secs Computing kpt #: 2 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 50.9 secs Computing kpt #: 3 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 57.5 secs Computing kpt #: 4 total cpu time spent up to now is 64.0 secs Computing kpt #: 5 total cpu time spent up to now is 70.3 secs Computing kpt #: 6 total cpu time spent up to now is 75.0 secs Computing kpt #: 7 total cpu time spent up to now is 79.1 secs Computing kpt #: 8 total cpu time spent up to now is 82.9 secs Computing kpt #: 9 total cpu time spent up to now is 86.3 secs Computing kpt #: 10 total cpu time spent up to now is 89.6 secs Computing kpt #: 11 total cpu time spent up to now is 93.3 secs Computing kpt #: 12 total cpu time spent up to now is 96.6 secs Computing kpt #: 13 total cpu time spent up to now is 99.8 secs Computing kpt #: 14 total cpu time spent up to now is 103.0 secs Computing kpt #: 15 total cpu time spent up to now is 106.3 secs Computing kpt #: 16 total cpu time spent up to now is 109.5 secs Computing kpt #: 17 total cpu time spent up to now is 112.7 secs Computing kpt #: 18 total cpu time spent up to now is 115.8 secs Computing kpt #: 19 total cpu time spent up to now is 119.2 secs Computing kpt #: 20 total cpu time spent up to now is 122.3 secs Computing kpt #: 21 total cpu time spent up to now is 125.4 secs Computing kpt #: 22 total cpu time spent up to now is 128.8 secs Computing kpt #: 23 total cpu time spent up to now is 131.9 secs Computing kpt #: 24 total cpu time spent up to now is 135.2 secs Computing kpt #: 25 total cpu time spent up to now is 138.5 secs Computing kpt #: 26 total cpu time spent up to now is 141.7 secs Computing kpt #: 27 total cpu time spent up to now is 144.8 secs Computing kpt #: 28 total cpu time spent up to now is 147.9 secs Computing kpt #: 29 total cpu time spent up to now is 151.0 secs Computing kpt #: 30 total cpu time spent up to now is 154.2 secs Computing kpt #: 31 total cpu time spent up to now is 157.3 secs Computing kpt #: 32 total cpu time spent up to now is 160.5 secs Computing kpt #: 33 total cpu time spent up to now is 164.0 secs Computing kpt #: 34 total cpu time spent up to now is 167.2 secs Computing kpt #: 35 total cpu time spent up to now is 170.4 secs Computing kpt #: 36 total cpu time spent up to now is 173.6 secs Computing kpt #: 37 total cpu time spent up to now is 176.9 secs Computing kpt #: 38 total cpu time spent up to now is 180.1 secs Computing kpt #: 39 total cpu time spent up to now is 183.3 secs Computing kpt #: 40 total cpu time spent up to now is 186.6 secs Computing kpt #: 41 total cpu time spent up to now is 190.3 secs Computing kpt #: 42 total cpu time spent up to now is 194.2 secs Computing kpt #: 43 total cpu time spent up to now is 198.1 secs Computing kpt #: 44 total cpu time spent up to now is 202.0 secs Computing kpt #: 45 total cpu time spent up to now is 206.1 secs Computing kpt #: 46 total cpu time spent up to now is 210.1 secs Computing kpt #: 47 total cpu time spent up to now is 213.8 secs Computing kpt #: 48 total cpu time spent up to now is 217.1 secs Computing kpt #: 49 total cpu time spent up to now is 220.5 secs Computing kpt #: 50 total cpu time spent up to now is 224.2 secs Computing kpt #: 51 total cpu time spent up to now is 228.3 secs Computing kpt #: 52 total cpu time spent up to now is 232.8 secs Computing kpt #: 53 total cpu time spent up to now is 237.4 secs Computing kpt #: 54 total cpu time spent up to now is 241.6 secs Computing kpt #: 55 total cpu time spent up to now is 246.3 secs Computing kpt #: 56 total cpu time spent up to now is 250.9 secs Computing kpt #: 57 total cpu time spent up to now is 255.1 secs Computing kpt #: 58 total cpu time spent up to now is 259.0 secs Computing kpt #: 59 total cpu time spent up to now is 262.7 secs Computing kpt #: 60 total cpu time spent up to now is 266.0 secs Computing kpt #: 61 total cpu time spent up to now is 269.4 secs Computing kpt #: 62 total cpu time spent up to now is 272.7 secs Computing kpt #: 63 total cpu time spent up to now is 275.9 secs Computing kpt #: 64 total cpu time spent up to now is 279.4 secs Computing kpt #: 65 total cpu time spent up to now is 283.1 secs Computing kpt #: 66 total cpu time spent up to now is 286.5 secs Computing kpt #: 67 total cpu time spent up to now is 289.7 secs Computing kpt #: 68 total cpu time spent up to now is 292.9 secs Computing kpt #: 69 total cpu time spent up to now is 296.1 secs Computing kpt #: 70 total cpu time spent up to now is 299.3 secs Computing kpt #: 71 total cpu time spent up to now is 302.6 secs Computing kpt #: 72 total cpu time spent up to now is 305.9 secs Computing kpt #: 73 total cpu time spent up to now is 309.2 secs Computing kpt #: 74 total cpu time spent up to now is 312.7 secs Computing kpt #: 75 total cpu time spent up to now is 316.3 secs Computing kpt #: 76 total cpu time spent up to now is 320.6 secs Computing kpt #: 77 total cpu time spent up to now is 324.8 secs Computing kpt #: 78 total cpu time spent up to now is 329.7 secs Computing kpt #: 79 total cpu time spent up to now is 335.0 secs Computing kpt #: 80 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 341.7 secs Computing kpt #: 81 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 348.3 secs Computing kpt #: 82 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 354.9 secs Computing kpt #: 83 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 361.5 secs Computing kpt #: 84 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 368.1 secs Computing kpt #: 85 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 374.8 secs Computing kpt #: 86 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 381.7 secs Computing kpt #: 87 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 388.4 secs Computing kpt #: 88 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 395.2 secs Computing kpt #: 89 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 401.9 secs Computing kpt #: 90 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 408.7 secs Computing kpt #: 91 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 415.4 secs Computing kpt #: 92 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 422.2 secs Computing kpt #: 93 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 429.0 secs Computing kpt #: 94 total cpu time spent up to now is 434.2 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 441.0 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 447.9 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 455.1 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 462.0 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 468.8 secs Computing kpt #: 100 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 475.6 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 482.3 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 489.1 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 495.9 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 502.7 secs Computing kpt #: 105 total cpu time spent up to now is 509.4 secs Computing kpt #: 106 total cpu time spent up to now is 513.4 secs Computing kpt #: 107 total cpu time spent up to now is 517.4 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 524.3 secs Computing kpt #: 109 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 531.1 secs Computing kpt #: 110 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 537.8 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 544.6 secs Computing kpt #: 112 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 551.2 secs Computing kpt #: 113 total cpu time spent up to now is 557.7 secs Computing kpt #: 114 total cpu time spent up to now is 564.0 secs Computing kpt #: 115 total cpu time spent up to now is 569.7 secs Computing kpt #: 116 total cpu time spent up to now is 574.7 secs Computing kpt #: 117 total cpu time spent up to now is 581.0 secs Computing kpt #: 118 total cpu time spent up to now is 586.4 secs Computing kpt #: 119 total cpu time spent up to now is 591.3 secs Computing kpt #: 120 total cpu time spent up to now is 596.3 secs Computing kpt #: 121 total cpu time spent up to now is 601.2 secs Computing kpt #: 122 total cpu time spent up to now is 606.0 secs Computing kpt #: 123 total cpu time spent up to now is 610.8 secs Computing kpt #: 124 total cpu time spent up to now is 615.7 secs Computing kpt #: 125 total cpu time spent up to now is 620.7 secs Computing kpt #: 126 total cpu time spent up to now is 625.5 secs Computing kpt #: 127 total cpu time spent up to now is 630.4 secs Computing kpt #: 128 total cpu time spent up to now is 635.3 secs Computing kpt #: 129 total cpu time spent up to now is 640.9 secs Computing kpt #: 130 total cpu time spent up to now is 647.2 secs Computing kpt #: 131 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 654.0 secs Computing kpt #: 132 total cpu time spent up to now is 657.2 secs Computing kpt #: 133 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 663.7 secs Computing kpt #: 134 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 670.4 secs Computing kpt #: 135 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 677.1 secs Computing kpt #: 136 total cpu time spent up to now is 680.3 secs Computing kpt #: 137 total cpu time spent up to now is 683.4 secs Computing kpt #: 138 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 690.3 secs Computing kpt #: 139 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 697.0 secs Computing kpt #: 140 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 703.8 secs Computing kpt #: 141 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 710.6 secs Computing kpt #: 142 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 717.7 secs Computing kpt #: 143 total cpu time spent up to now is 721.1 secs Computing kpt #: 144 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 727.9 secs Computing kpt #: 145 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 734.7 secs Computing kpt #: 146 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 741.4 secs Computing kpt #: 147 total cpu time spent up to now is 747.8 secs Computing kpt #: 148 total cpu time spent up to now is 754.4 secs Computing kpt #: 149 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 761.2 secs Computing kpt #: 150 total cpu time spent up to now is 767.5 secs Computing kpt #: 151 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 774.2 secs Computing kpt #: 152 total cpu time spent up to now is 780.5 secs Computing kpt #: 153 total cpu time spent up to now is 787.0 secs Computing kpt #: 154 total cpu time spent up to now is 793.6 secs Computing kpt #: 155 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 800.0 secs Computing kpt #: 156 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 806.6 secs Computing kpt #: 157 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 813.3 secs Computing kpt #: 158 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 819.9 secs Computing kpt #: 159 total cpu time spent up to now is 826.3 secs Computing kpt #: 160 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 833.0 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 839.7 secs Computing kpt #: 162 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 846.3 secs Computing kpt #: 163 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 853.2 secs Computing kpt #: 164 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 860.0 secs Computing kpt #: 165 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 866.8 secs Computing kpt #: 166 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 873.7 secs Computing kpt #: 167 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 880.5 secs Computing kpt #: 168 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 887.3 secs Computing kpt #: 169 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 894.1 secs Computing kpt #: 170 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 901.0 secs Computing kpt #: 171 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 907.8 secs Computing kpt #: 172 total cpu time spent up to now is 914.5 secs Computing kpt #: 173 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 921.3 secs Computing kpt #: 174 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 928.3 secs Computing kpt #: 175 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 935.2 secs Computing kpt #: 176 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 942.0 secs Computing kpt #: 177 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 948.8 secs Computing kpt #: 178 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 955.7 secs Computing kpt #: 179 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 962.6 secs Computing kpt #: 180 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 969.6 secs Computing kpt #: 181 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 976.5 secs Computing kpt #: 182 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 983.3 secs Computing kpt #: 183 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 990.2 secs Computing kpt #: 184 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 997.0 secs Computing kpt #: 185 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1003.7 secs Computing kpt #: 186 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1010.5 secs Computing kpt #: 187 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1017.2 secs Computing kpt #: 188 total cpu time spent up to now is 1021.3 secs Computing kpt #: 189 total cpu time spent up to now is 1024.5 secs Computing kpt #: 190 total cpu time spent up to now is 1029.3 secs Computing kpt #: 191 total cpu time spent up to now is 1034.0 secs Computing kpt #: 192 total cpu time spent up to now is 1038.6 secs Computing kpt #: 193 total cpu time spent up to now is 1043.3 secs Computing kpt #: 194 total cpu time spent up to now is 1048.0 secs Computing kpt #: 195 total cpu time spent up to now is 1052.7 secs Computing kpt #: 196 total cpu time spent up to now is 1056.7 secs Computing kpt #: 197 total cpu time spent up to now is 1060.7 secs Computing kpt #: 198 total cpu time spent up to now is 1064.6 secs Computing kpt #: 199 total cpu time spent up to now is 1068.5 secs Computing kpt #: 200 total cpu time spent up to now is 1072.2 secs Computing kpt #: 201 total cpu time spent up to now is 1076.2 secs Computing kpt #: 202 total cpu time spent up to now is 1079.5 secs Computing kpt #: 203 total cpu time spent up to now is 1083.3 secs Computing kpt #: 204 total cpu time spent up to now is 1086.7 secs Computing kpt #: 205 total cpu time spent up to now is 1090.1 secs Computing kpt #: 206 total cpu time spent up to now is 1093.4 secs Computing kpt #: 207 total cpu time spent up to now is 1096.9 secs Computing kpt #: 208 total cpu time spent up to now is 1100.1 secs Computing kpt #: 209 total cpu time spent up to now is 1103.3 secs Computing kpt #: 210 total cpu time spent up to now is 1106.4 secs Computing kpt #: 211 total cpu time spent up to now is 1109.6 secs Computing kpt #: 212 total cpu time spent up to now is 1112.8 secs Computing kpt #: 213 total cpu time spent up to now is 1116.5 secs Computing kpt #: 214 total cpu time spent up to now is 1120.1 secs Computing kpt #: 215 total cpu time spent up to now is 1124.0 secs Computing kpt #: 216 total cpu time spent up to now is 1127.4 secs Computing kpt #: 217 total cpu time spent up to now is 1130.8 secs Computing kpt #: 218 total cpu time spent up to now is 1134.2 secs Computing kpt #: 219 total cpu time spent up to now is 1137.5 secs Computing kpt #: 220 total cpu time spent up to now is 1140.9 secs Computing kpt #: 221 total cpu time spent up to now is 1144.2 secs Computing kpt #: 222 total cpu time spent up to now is 1147.6 secs Computing kpt #: 223 total cpu time spent up to now is 1151.0 secs Computing kpt #: 224 total cpu time spent up to now is 1154.4 secs Computing kpt #: 225 total cpu time spent up to now is 1157.9 secs Computing kpt #: 226 total cpu time spent up to now is 1161.3 secs Computing kpt #: 227 total cpu time spent up to now is 1164.7 secs Computing kpt #: 228 total cpu time spent up to now is 1168.1 secs Computing kpt #: 229 total cpu time spent up to now is 1171.5 secs Computing kpt #: 230 total cpu time spent up to now is 1175.0 secs Computing kpt #: 231 total cpu time spent up to now is 1178.5 secs Computing kpt #: 232 total cpu time spent up to now is 1182.0 secs Computing kpt #: 233 total cpu time spent up to now is 1185.5 secs Computing kpt #: 234 total cpu time spent up to now is 1189.4 secs Computing kpt #: 235 total cpu time spent up to now is 1194.2 secs Computing kpt #: 236 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 1200.8 secs ethr = 2.08E-11, avg # of iterations = 73.1 total cpu time spent up to now is 1201.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9875 PWs) bands (ev): -14.1306 -14.1306 -13.9109 -13.9109 -12.9309 -12.9309 -12.9297 -12.9297 -12.9095 -12.9095 -12.9086 -12.9086 -5.4035 -5.4035 -5.3324 -5.3324 -3.2093 -3.2093 -3.1180 -3.1180 -3.0095 -3.0095 -2.9190 -2.9190 -2.5845 -2.5845 -1.0039 -1.0039 -0.3530 -0.3530 -0.2079 -0.2079 -0.2036 -0.2036 -0.0948 -0.0948 -0.0331 -0.0331 -0.0206 -0.0206 0.1513 0.1513 0.1934 0.1934 0.2901 0.2901 0.4861 0.4861 4.4199 4.4199 4.5795 4.5795 5.8070 5.8070 6.9177 6.9177 8.0853 8.0864 k = 0.0172 0.0100-0.0000 ( 9883 PWs) bands (ev): -14.1303 -14.1303 -13.9108 -13.9108 -12.9314 -12.9314 -12.9302 -12.9302 -12.9094 -12.9094 -12.9085 -12.9085 -5.4029 -5.4029 -5.3320 -5.3320 -3.2090 -3.2090 -3.1178 -3.1178 -3.0090 -3.0090 -2.9186 -2.9186 -2.5837 -2.5837 -1.0055 -1.0055 -0.3531 -0.3531 -0.2236 -0.2236 -0.1882 -0.1882 -0.0979 -0.0979 -0.0299 -0.0299 -0.0226 -0.0226 0.1524 0.1524 0.1929 0.1929 0.2895 0.2895 0.4844 0.4844 4.4207 4.4207 4.5802 4.5802 5.8109 5.8109 6.9194 6.9194 8.0824 8.0824 k = 0.0345 0.0199-0.0000 ( 9883 PWs) bands (ev): -14.1293 -14.1293 -13.9104 -13.9104 -12.9329 -12.9329 -12.9316 -12.9316 -12.9093 -12.9093 -12.9080 -12.9080 -5.4013 -5.4013 -5.3306 -5.3306 -3.2080 -3.2080 -3.1172 -3.1172 -3.0076 -3.0076 -2.9175 -2.9175 -2.5813 -2.5813 -1.0102 -1.0102 -0.3532 -0.3532 -0.2414 -0.2414 -0.1715 -0.1715 -0.1055 -0.1055 -0.0286 -0.0286 -0.0218 -0.0218 0.1552 0.1552 0.1914 0.1914 0.2881 0.2881 0.4796 0.4796 4.4229 4.4229 4.5822 4.5822 5.8225 5.8225 6.9242 6.9242 8.0715 8.0715 k = 0.0517 0.0299-0.0000 ( 9875 PWs) bands (ev): -14.1275 -14.1275 -13.9097 -13.9097 -12.9354 -12.9354 -12.9337 -12.9337 -12.9094 -12.9094 -12.9071 -12.9071 -5.3986 -5.3986 -5.3284 -5.3284 -3.2065 -3.2065 -3.1163 -3.1163 -3.0051 -3.0051 -2.9157 -2.9157 -2.5772 -2.5772 -1.0181 -1.0181 -0.3538 -0.3538 -0.2590 -0.2590 -0.1562 -0.1562 -0.1151 -0.1151 -0.0371 -0.0371 -0.0118 -0.0118 0.1580 0.1580 0.1888 0.1888 0.2870 0.2870 0.4721 0.4721 4.4266 4.4266 4.5855 4.5855 5.8416 5.8416 6.9316 6.9316 8.0532 8.0532 k = 0.0690 0.0398-0.0000 ( 9877 PWs) bands (ev): -14.1252 -14.1252 -13.9089 -13.9089 -12.9388 -12.9388 -12.9362 -12.9362 -12.9098 -12.9098 -12.9059 -12.9059 -5.3949 -5.3949 -5.3252 -5.3252 -3.2046 -3.2046 -3.1150 -3.1150 -3.0016 -3.0016 -2.9131 -2.9131 -2.5716 -2.5716 -1.0290 -1.0290 -0.3550 -0.3550 -0.2763 -0.2763 -0.1434 -0.1434 -0.1250 -0.1250 -0.0465 -0.0465 -0.0017 -0.0017 0.1589 0.1589 0.1851 0.1851 0.2878 0.2878 0.4627 0.4627 4.4317 4.4317 4.5901 4.5901 5.8679 5.8679 6.9409 6.9409 8.0169 8.0169 k = 0.0862 0.0498-0.0000 ( 9867 PWs) bands (ev): -14.1221 -14.1221 -13.9078 -13.9078 -12.9430 -12.9430 -12.9389 -12.9389 -12.9106 -12.9106 -12.9048 -12.9048 -5.3902 -5.3902 -5.3212 -5.3212 -3.2023 -3.2023 -3.1134 -3.1134 -2.9969 -2.9969 -2.9096 -2.9096 -2.5643 -2.5643 -1.0428 -1.0428 -0.3576 -0.3576 -0.2930 -0.2930 -0.1373 -0.1373 -0.1329 -0.1329 -0.0540 -0.0540 0.0072 0.0072 0.1556 0.1556 0.1802 0.1802 0.2924 0.2924 0.4525 0.4525 4.4382 4.4382 4.5958 4.5958 5.9009 5.9009 6.9510 6.9510 7.9535 7.9535 k = 0.1034 0.0597-0.0000 ( 9871 PWs) bands (ev): -14.1184 -14.1184 -13.9065 -13.9065 -12.9479 -12.9479 -12.9420 -12.9420 -12.9118 -12.9118 -12.9036 -12.9036 -5.3845 -5.3845 -5.3164 -5.3164 -3.1999 -3.1999 -3.1114 -3.1114 -2.9911 -2.9911 -2.9052 -2.9052 -2.5555 -2.5555 -1.0595 -1.0595 -0.3619 -0.3619 -0.3086 -0.3086 -0.1462 -0.1462 -0.1335 -0.1335 -0.0562 -0.0562 0.0141 0.0141 0.1474 0.1474 0.1742 0.1742 0.3017 0.3017 0.4428 0.4428 4.4460 4.4460 4.6027 4.6027 5.9399 5.9399 6.9607 6.9607 7.8865 7.8865 k = 0.1207 0.0697-0.0000 ( 9873 PWs) bands (ev): -14.1141 -14.1141 -13.9050 -13.9050 -12.9533 -12.9533 -12.9452 -12.9452 -12.9135 -12.9135 -12.9025 -12.9025 -5.3778 -5.3778 -5.3109 -5.3109 -3.1976 -3.1976 -3.1091 -3.1091 -2.9842 -2.9842 -2.8999 -2.8999 -2.5451 -2.5451 -1.0789 -1.0789 -0.3687 -0.3687 -0.3228 -0.3228 -0.1592 -0.1592 -0.1387 -0.1387 -0.0524 -0.0524 0.0181 0.0181 0.1348 0.1348 0.1675 0.1675 0.3154 0.3154 0.4351 0.4351 4.4550 4.4550 4.6106 4.6106 5.9842 5.9842 6.9686 6.9686 7.8197 7.8197 k = 0.1379 0.0796-0.0000 ( 9867 PWs) bands (ev): -14.1092 -14.1092 -13.9034 -13.9034 -12.9592 -12.9592 -12.9486 -12.9486 -12.9155 -12.9155 -12.9016 -12.9016 -5.3704 -5.3704 -5.3046 -5.3046 -3.1955 -3.1955 -3.1063 -3.1063 -2.9763 -2.9763 -2.8935 -2.8935 -2.5331 -2.5331 -1.1008 -1.1008 -0.3781 -0.3781 -0.3355 -0.3355 -0.1770 -0.1770 -0.1461 -0.1461 -0.0460 -0.0460 0.0188 0.0188 0.1195 0.1195 0.1603 0.1603 0.3328 0.3328 0.4307 0.4307 4.4651 4.4651 4.6195 4.6195 6.0331 6.0331 6.9734 6.9734 7.7538 7.7538 k = 0.1552 0.0896-0.0000 ( 9863 PWs) bands (ev): -14.1037 -14.1037 -13.9017 -13.9017 -12.9655 -12.9655 -12.9520 -12.9520 -12.9180 -12.9180 -12.9007 -12.9007 -5.3621 -5.3621 -5.2976 -5.2976 -3.1938 -3.1938 -3.1030 -3.1030 -2.9673 -2.9673 -2.8861 -2.8861 -2.5196 -2.5196 -1.1251 -1.1251 -0.3899 -0.3899 -0.3468 -0.3468 -0.1996 -0.1996 -0.1540 -0.1540 -0.0405 -0.0405 0.0157 0.0157 0.1040 0.1040 0.1534 0.1534 0.3528 0.3528 0.4304 0.4304 4.4763 4.4763 4.6291 4.6291 6.0856 6.0856 6.9738 6.9738 7.6894 7.6894 k = 0.1724 0.0995-0.0000 ( 9864 PWs) bands (ev): -14.0977 -14.0977 -13.8999 -13.8999 -12.9721 -12.9721 -12.9556 -12.9556 -12.9208 -12.9208 -12.9000 -12.9000 -5.3531 -5.3531 -5.2900 -5.2900 -3.1926 -3.1926 -3.0993 -3.0993 -2.9575 -2.9575 -2.8776 -2.8776 -2.5046 -2.5046 -1.1517 -1.1517 -0.4033 -0.4033 -0.3574 -0.3574 -0.2257 -0.2257 -0.1634 -0.1634 -0.0388 -0.0388 0.0082 0.0082 0.0919 0.0919 0.1477 0.1477 0.3748 0.3748 0.4348 0.4348 4.4884 4.4884 4.6395 4.6395 6.1407 6.1407 6.9689 6.9689 7.6269 7.6269 k = 0.1897 0.1095-0.0000 ( 9868 PWs) bands (ev): -14.0911 -14.0911 -13.8981 -13.8981 -12.9790 -12.9790 -12.9591 -12.9591 -12.9240 -12.9240 -12.8995 -12.8995 -5.3436 -5.3436 -5.2819 -5.2819 -3.1919 -3.1919 -3.0951 -3.0951 -2.9469 -2.9469 -2.8682 -2.8682 -2.4882 -2.4882 -1.1803 -1.1803 -0.4176 -0.4176 -0.3679 -0.3679 -0.2544 -0.2544 -0.1761 -0.1761 -0.0422 -0.0422 -0.0042 -0.0042 0.0864 0.0864 0.1436 0.1436 0.3981 0.3981 0.4438 0.4438 4.5013 4.5013 4.6504 4.6504 6.1975 6.1975 6.9585 6.9585 7.5668 7.5668 k = 0.2069 0.1195-0.0000 ( 9872 PWs) bands (ev): -14.0841 -14.0841 -13.8963 -13.8963 -12.9861 -12.9861 -12.9627 -12.9627 -12.9276 -12.9276 -12.8990 -12.8990 -5.3335 -5.3335 -5.2734 -5.2734 -3.1916 -3.1916 -3.0905 -3.0905 -2.9357 -2.9357 -2.8578 -2.8578 -2.4703 -2.4703 -1.2107 -1.2107 -0.4321 -0.4321 -0.3789 -0.3789 -0.2848 -0.2848 -0.1934 -0.1934 -0.0503 -0.0503 -0.0204 -0.0204 0.0878 0.0878 0.1417 0.1417 0.4222 0.4222 0.4570 0.4570 4.5149 4.5149 4.6618 4.6618 6.2547 6.2547 6.9426 6.9426 7.5096 7.5096 k = 0.2241 0.1294-0.0000 ( 9862 PWs) bands (ev): -14.0767 -14.0767 -13.8946 -13.8946 -12.9933 -12.9933 -12.9662 -12.9662 -12.9314 -12.9314 -12.8987 -12.8987 -5.3230 -5.3230 -5.2644 -5.2644 -3.1918 -3.1918 -3.0855 -3.0855 -2.9239 -2.9239 -2.8468 -2.8468 -2.4511 -2.4511 -1.2427 -1.2427 -0.4467 -0.4467 -0.3909 -0.3909 -0.3160 -0.3160 -0.2157 -0.2157 -0.0631 -0.0631 -0.0369 -0.0369 0.0940 0.0940 0.1420 0.1420 0.4464 0.4464 0.4741 0.4741 4.5289 4.5289 4.6735 4.6735 6.3113 6.3113 6.9217 6.9217 7.4556 7.4556 k = 0.2414 0.1394-0.0000 ( 9872 PWs) bands (ev): -14.0690 -14.0690 -13.8930 -13.8930 -13.0006 -13.0006 -12.9697 -12.9697 -12.9355 -12.9355 -12.8985 -12.8985 -5.3123 -5.3123 -5.2552 -5.2552 -3.1922 -3.1922 -3.0804 -3.0804 -2.9117 -2.9117 -2.8351 -2.8351 -2.4305 -2.4305 -1.2762 -1.2762 -0.4612 -0.4612 -0.4049 -0.4049 -0.3470 -0.3470 -0.2424 -0.2424 -0.0808 -0.0808 -0.0505 -0.0505 0.1025 0.1025 0.1446 0.1446 0.4704 0.4704 0.4945 0.4945 4.5433 4.5433 4.6853 4.6853 6.3659 6.3659 6.8966 6.8966 7.4055 7.4055 k = 0.2586 0.1493-0.0000 ( 9866 PWs) bands (ev): -14.0609 -14.0609 -13.8916 -13.8916 -13.0079 -13.0079 -12.9731 -12.9731 -12.9397 -12.9397 -12.8984 -12.8984 -5.3014 -5.3014 -5.2458 -5.2458 -3.1928 -3.1928 -3.0750 -3.0750 -2.8992 -2.8992 -2.8232 -2.8232 -2.4087 -2.4087 -1.3108 -1.3108 -0.4755 -0.4755 -0.4222 -0.4222 -0.3758 -0.3758 -0.2718 -0.2718 -0.1017 -0.1017 -0.0614 -0.0614 0.1119 0.1119 0.1493 0.1493 0.4940 0.4940 0.5175 0.5175 4.5578 4.5578 4.6971 4.6971 6.4172 6.4172 6.8682 6.8682 7.3600 7.3600 k = 0.2759 0.1593-0.0000 ( 9872 PWs) bands (ev): -14.0526 -14.0526 -13.8903 -13.8903 -13.0150 -13.0150 -12.9764 -12.9764 -12.9441 -12.9441 -12.8984 -12.8984 -5.2905 -5.2905 -5.2364 -5.2364 -3.1935 -3.1935 -3.0696 -3.0696 -2.8865 -2.8865 -2.8112 -2.8112 -2.3858 -2.3858 -1.3464 -1.3464 -0.4899 -0.4899 -0.4441 -0.4441 -0.4013 -0.4013 -0.3017 -0.3017 -0.1238 -0.1238 -0.0712 -0.0712 0.1214 0.1214 0.1558 0.1558 0.5172 0.5172 0.5421 0.5421 4.5724 4.5724 4.7088 4.7088 6.4639 6.4639 6.8374 6.8374 7.3198 7.3198 k = 0.2931 0.1692-0.0000 ( 9872 PWs) bands (ev): -14.0441 -14.0441 -13.8893 -13.8893 -13.0220 -13.0220 -12.9795 -12.9795 -12.9485 -12.9485 -12.8985 -12.8985 -5.2796 -5.2796 -5.2269 -5.2269 -3.1942 -3.1942 -3.0642 -3.0642 -2.8738 -2.8738 -2.7994 -2.7994 -2.3618 -2.3618 -1.3827 -1.3827 -0.5051 -0.5051 -0.4692 -0.4692 -0.4245 -0.4245 -0.3296 -0.3296 -0.1459 -0.1459 -0.0808 -0.0808 0.1307 0.1307 0.1635 0.1635 0.5403 0.5403 0.5673 0.5673 4.5867 4.5867 4.7203 4.7203 6.5047 6.5047 6.8054 6.8054 7.2855 7.2855 k = 0.3103 0.1792-0.0000 ( 9874 PWs) bands (ev): -14.0355 -14.0355 -13.8887 -13.8887 -13.0287 -13.0287 -12.9825 -12.9825 -12.9529 -12.9529 -12.8986 -12.8986 -5.2691 -5.2691 -5.2177 -5.2177 -3.1947 -3.1947 -3.0588 -3.0588 -2.8613 -2.8613 -2.7880 -2.7880 -2.3368 -2.3368 -1.4195 -1.4195 -0.5230 -0.5230 -0.4930 -0.4930 -0.4485 -0.4485 -0.3533 -0.3533 -0.1674 -0.1674 -0.0905 -0.0905 0.1397 0.1397 0.1720 0.1720 0.5631 0.5631 0.5925 0.5925 4.6007 4.6007 4.7314 4.7314 6.5384 6.5384 6.7728 6.7728 7.2578 7.2578 k = 0.3276 0.1891-0.0000 ( 9874 PWs) bands (ev): -14.0269 -14.0269 -13.8883 -13.8883 -13.0351 -13.0351 -12.9853 -12.9853 -12.9573 -12.9573 -12.8988 -12.8988 -5.2589 -5.2589 -5.2087 -5.2087 -3.1951 -3.1951 -3.0535 -3.0535 -2.8490 -2.8490 -2.7773 -2.7773 -2.3110 -2.3110 -1.4564 -1.4564 -0.5455 -0.5455 -0.5119 -0.5119 -0.4744 -0.4744 -0.3719 -0.3719 -0.1882 -0.1882 -0.1001 -0.1001 0.1484 0.1484 0.1806 0.1806 0.5855 0.5855 0.6170 0.6170 4.6142 4.6142 4.7420 4.7420 6.5643 6.5643 6.7406 6.7406 7.2371 7.2371 k = 0.3448 0.1991-0.0000 ( 9872 PWs) bands (ev): -14.0183 -14.0183 -13.8884 -13.8884 -13.0411 -13.0411 -12.9880 -12.9880 -12.9615 -12.9615 -12.8990 -12.8990 -5.2492 -5.2492 -5.2001 -5.2001 -3.1953 -3.1953 -3.0483 -3.0483 -2.8373 -2.8373 -2.7674 -2.7674 -2.2847 -2.2847 -1.4933 -1.4933 -0.5705 -0.5705 -0.5277 -0.5277 -0.5004 -0.5004 -0.3860 -0.3860 -0.2078 -0.2078 -0.1097 -0.1097 0.1566 0.1566 0.1890 0.1890 0.6070 0.6070 0.6405 0.6405 4.6270 4.6270 4.7520 4.7520 6.5823 6.5823 6.7094 6.7094 7.2233 7.2233 k = 0.3621 0.2090-0.0000 ( 9874 PWs) bands (ev): -14.0099 -14.0099 -13.8888 -13.8888 -13.0467 -13.0467 -12.9904 -12.9904 -12.9655 -12.9655 -12.8992 -12.8992 -5.2402 -5.2402 -5.1919 -5.1919 -3.1954 -3.1954 -3.0433 -3.0433 -2.8262 -2.8262 -2.7585 -2.7585 -2.2579 -2.2579 -1.5296 -1.5296 -0.5951 -0.5951 -0.5459 -0.5459 -0.5219 -0.5219 -0.3967 -0.3967 -0.2260 -0.2260 -0.1189 -0.1189 0.1643 0.1643 0.1969 0.1969 0.6275 0.6275 0.6626 0.6626 4.6390 4.6390 4.7613 4.7613 6.5927 6.5927 6.6799 6.6799 7.2158 7.2158 k = 0.3793 0.2190-0.0000 ( 9878 PWs) bands (ev): -14.0018 -14.0018 -13.8895 -13.8895 -13.0517 -13.0517 -12.9926 -12.9926 -12.9692 -12.9692 -12.8994 -12.8994 -5.2320 -5.2320 -5.1844 -5.1844 -3.1953 -3.1953 -3.0386 -3.0386 -2.8159 -2.8159 -2.7507 -2.7507 -2.2311 -2.2311 -1.5652 -1.5652 -0.6179 -0.6179 -0.5692 -0.5692 -0.5355 -0.5355 -0.4051 -0.4051 -0.2428 -0.2428 -0.1277 -0.1277 0.1715 0.1715 0.2041 0.2041 0.6464 0.6464 0.6829 0.6829 4.6499 4.6499 4.7697 4.7697 6.5966 6.5966 6.6527 6.6527 7.2134 7.2134 k = 0.3966 0.2289-0.0000 ( 9878 PWs) bands (ev): -13.9941 -13.9941 -13.8906 -13.8906 -13.0562 -13.0562 -12.9945 -12.9945 -12.9726 -12.9726 -12.8996 -12.8996 -5.2246 -5.2246 -5.1777 -5.1777 -3.1952 -3.1952 -3.0342 -3.0342 -2.8065 -2.8065 -2.7441 -2.7441 -2.2047 -2.2047 -1.5993 -1.5993 -0.6379 -0.6379 -0.5936 -0.5936 -0.5447 -0.5447 -0.4118 -0.4118 -0.2578 -0.2578 -0.1358 -0.1358 0.1779 0.1779 0.2105 0.2105 0.6636 0.6636 0.7012 0.7012 4.6597 4.6597 4.7772 4.7772 6.5954 6.5954 6.6288 6.6288 7.2147 7.2147 k = 0.4138 0.2389-0.0000 ( 9892 PWs) bands (ev): -13.9870 -13.9870 -13.8920 -13.8920 -13.0601 -13.0601 -12.9962 -12.9962 -12.9755 -12.9755 -12.8998 -12.8998 -5.2182 -5.2182 -5.1718 -5.1718 -3.1949 -3.1949 -3.0303 -3.0303 -2.7982 -2.7982 -2.7386 -2.7386 -2.1793 -2.1793 -1.6314 -1.6314 -0.6549 -0.6549 -0.6163 -0.6163 -0.5518 -0.5518 -0.4172 -0.4172 -0.2709 -0.2709 -0.1430 -0.1430 0.1835 0.1835 0.2160 0.2160 0.6787 0.6787 0.7172 0.7172 4.6682 4.6682 4.7837 4.7837 6.5898 6.5898 6.6092 6.6092 7.2183 7.2183 k = 0.4310 0.2489-0.0000 ( 9890 PWs) bands (ev): -13.9807 -13.9807 -13.8935 -13.8935 -13.0633 -13.0633 -12.9976 -12.9976 -12.9780 -12.9780 -12.9000 -12.9000 -5.2128 -5.2128 -5.1668 -5.1668 -3.1946 -3.1946 -3.0269 -3.0269 -2.7912 -2.7912 -2.7344 -2.7344 -2.1557 -2.1557 -1.6606 -1.6606 -0.6685 -0.6685 -0.6362 -0.6362 -0.5574 -0.5574 -0.4214 -0.4214 -0.2819 -0.2819 -0.1491 -0.1491 0.1882 0.1882 0.2205 0.2205 0.6915 0.6915 0.7306 0.7306 4.6753 4.6753 4.7892 4.7892 6.5796 6.5796 6.5961 6.5961 7.2230 7.2230 k = 0.4483 0.2588-0.0000 ( 9882 PWs) bands (ev): -13.9753 -13.9753 -13.8950 -13.8950 -13.0658 -13.0658 -12.9987 -12.9987 -12.9800 -12.9800 -12.9002 -12.9002 -5.2085 -5.2085 -5.1628 -5.1628 -3.1943 -3.1943 -3.0241 -3.0241 -2.7855 -2.7855 -2.7312 -2.7312 -2.1349 -2.1349 -1.6857 -1.6857 -0.6786 -0.6786 -0.6528 -0.6528 -0.5616 -0.5616 -0.4245 -0.4245 -0.2907 -0.2907 -0.1540 -0.1540 0.1919 0.1919 0.2240 0.2240 0.7017 0.7017 0.7413 0.7413 4.6810 4.6810 4.7934 4.7934 6.5679 6.5679 6.5883 6.5883 7.2277 7.2277 k = 0.4655 0.2688-0.0000 ( 9876 PWs) bands (ev): -13.9712 -13.9712 -13.8963 -13.8963 -13.0677 -13.0677 -12.9995 -12.9995 -12.9814 -12.9814 -12.9003 -12.9003 -5.2055 -5.2055 -5.1599 -5.1599 -3.1940 -3.1940 -3.0221 -3.0221 -2.7814 -2.7814 -2.7290 -2.7290 -2.1183 -2.1183 -1.7054 -1.7054 -0.6851 -0.6851 -0.6655 -0.6655 -0.5646 -0.5646 -0.4268 -0.4268 -0.2970 -0.2970 -0.1576 -0.1576 0.1947 0.1947 0.2266 0.2266 0.7091 0.7091 0.7490 0.7490 4.6850 4.6850 4.7965 4.7965 6.5583 6.5583 6.5830 6.5830 7.2316 7.2316 k = 0.4828 0.2787-0.0000 ( 9874 PWs) bands (ev): -13.9686 -13.9686 -13.8972 -13.8972 -13.0688 -13.0688 -12.9999 -12.9999 -12.9823 -12.9823 -12.9003 -12.9003 -5.2036 -5.2036 -5.1581 -5.1581 -3.1938 -3.1938 -3.0208 -3.0208 -2.7788 -2.7788 -2.7278 -2.7278 -2.1075 -2.1075 -1.7181 -1.7181 -0.6884 -0.6884 -0.6739 -0.6739 -0.5664 -0.5664 -0.4281 -0.4281 -0.3009 -0.3009 -0.1598 -0.1598 0.1963 0.1963 0.2281 0.2281 0.7136 0.7136 0.7537 0.7537 4.6875 4.6875 4.7984 4.7984 6.5522 6.5522 6.5798 6.5798 7.2342 7.2342 k = 0.5000 0.2887-0.0000 ( 9862 PWs) bands (ev): -13.9678 -13.9678 -13.8976 -13.8976 -13.0691 -13.0691 -13.0001 -13.0001 -12.9826 -12.9826 -12.9004 -12.9004 -5.2030 -5.2030 -5.1575 -5.1575 -3.1938 -3.1938 -3.0204 -3.0204 -2.7779 -2.7779 -2.7274 -2.7274 -2.1037 -2.1037 -1.7225 -1.7225 -0.6893 -0.6893 -0.6769 -0.6769 -0.5670 -0.5670 -0.4285 -0.4285 -0.3022 -0.3022 -0.1606 -0.1606 0.1968 0.1968 0.2286 0.2286 0.7151 0.7151 0.7553 0.7553 4.6883 4.6883 4.7990 4.7990 6.5502 6.5502 6.5787 6.5787 7.2351 7.2351 k = 0.5000 0.2887-0.0000 ( 9862 PWs) bands (ev): -13.9678 -13.9678 -13.8976 -13.8976 -13.0691 -13.0691 -13.0001 -13.0001 -12.9826 -12.9826 -12.9004 -12.9004 -5.2030 -5.2030 -5.1575 -5.1575 -3.1938 -3.1938 -3.0204 -3.0204 -2.7779 -2.7779 -2.7274 -2.7274 -2.1037 -2.1037 -1.7225 -1.7225 -0.6893 -0.6893 -0.6769 -0.6769 -0.5670 -0.5670 -0.4285 -0.4285 -0.3022 -0.3022 -0.1606 -0.1606 0.1968 0.1968 0.2286 0.2286 0.7151 0.7151 0.7553 0.7553 4.6883 4.6883 4.7990 4.7990 6.5502 6.5502 6.5787 6.5787 7.2351 7.2351 k = 0.4902 0.3057-0.0000 ( 9870 PWs) bands (ev): -13.9675 -13.9675 -13.8976 -13.8976 -13.0694 -13.0694 -13.0000 -13.0000 -12.9825 -12.9825 -12.9006 -12.9006 -5.2026 -5.2026 -5.1573 -5.1573 -3.1936 -3.1936 -3.0202 -3.0202 -2.7786 -2.7786 -2.7278 -2.7278 -2.1030 -2.1030 -1.7228 -1.7228 -0.6900 -0.6900 -0.6760 -0.6760 -0.5736 -0.5736 -0.4219 -0.4219 -0.3025 -0.3025 -0.1612 -0.1612 0.1950 0.1950 0.2300 0.2300 0.7158 0.7158 0.7557 0.7557 4.6888 4.6888 4.7990 4.7990 6.5439 6.5439 6.5778 6.5778 7.2390 7.2390 k = 0.4804 0.3226-0.0000 ( 9888 PWs) bands (ev): -13.9669 -13.9669 -13.8977 -13.8977 -13.0700 -13.0700 -12.9996 -12.9996 -12.9823 -12.9823 -12.9015 -12.9015 -5.2013 -5.2013 -5.1567 -5.1567 -3.1930 -3.1930 -3.0194 -3.0194 -2.7805 -2.7805 -2.7289 -2.7289 -2.1006 -2.1006 -1.7239 -1.7239 -0.6921 -0.6921 -0.6739 -0.6739 -0.5899 -0.5899 -0.4055 -0.4055 -0.3032 -0.3032 -0.1630 -0.1630 0.1901 0.1901 0.2335 0.2335 0.7177 0.7177 0.7571 0.7571 4.6901 4.6901 4.7989 4.7989 6.5277 6.5277 6.5729 6.5729 7.2506 7.2506 k = 0.4706 0.3396-0.0000 ( 9894 PWs) bands (ev): -13.9659 -13.9659 -13.8978 -13.8978 -13.0710 -13.0710 -12.9989 -12.9989 -12.9819 -12.9819 -12.9029 -12.9029 -5.1993 -5.1993 -5.1556 -5.1556 -3.1919 -3.1919 -3.0182 -3.0182 -2.7837 -2.7837 -2.7308 -2.7308 -2.0968 -2.0968 -1.7256 -1.7256 -0.6959 -0.6959 -0.6711 -0.6711 -0.6097 -0.6097 -0.3853 -0.3853 -0.3039 -0.3039 -0.1658 -0.1658 0.1834 0.1834 0.2380 0.2380 0.7209 0.7209 0.7593 0.7593 4.6922 4.6922 4.7988 4.7988 6.5054 6.5054 6.5619 6.5619 7.2694 7.2694 k = 0.4608 0.3566-0.0000 ( 9896 PWs) bands (ev): -13.9645 -13.9645 -13.8980 -13.8980 -13.0724 -13.0724 -12.9980 -12.9980 -12.9813 -12.9813 -12.9048 -12.9048 -5.1966 -5.1966 -5.1542 -5.1542 -3.1905 -3.1905 -3.0164 -3.0164 -2.7879 -2.7879 -2.7335 -2.7335 -2.0914 -2.0914 -1.7281 -1.7281 -0.7030 -0.7030 -0.6684 -0.6684 -0.6272 -0.6272 -0.3663 -0.3663 -0.3030 -0.3030 -0.1690 -0.1690 0.1754 0.1754 0.2428 0.2428 0.7252 0.7252 0.7624 0.7624 4.6952 4.6952 4.7985 4.7985 6.4794 6.4794 6.5448 6.5448 7.2947 7.2947 k = 0.4510 0.3736-0.0000 ( 9884 PWs) bands (ev): -13.9626 -13.9626 -13.8983 -13.8983 -13.0742 -13.0742 -12.9969 -12.9969 -12.9806 -12.9806 -12.9073 -12.9073 -5.1931 -5.1931 -5.1525 -5.1525 -3.1888 -3.1888 -3.0141 -3.0141 -2.7932 -2.7932 -2.7369 -2.7369 -2.0846 -2.0846 -1.7316 -1.7316 -0.7159 -0.7159 -0.6669 -0.6669 -0.6373 -0.6373 -0.3534 -0.3534 -0.2980 -0.2980 -0.1719 -0.1719 0.1666 0.1666 0.2476 0.2476 0.7306 0.7306 0.7662 0.7662 4.6989 4.6989 4.7982 4.7982 6.4515 6.4515 6.5227 6.5227 7.3256 7.3256 k = 0.4412 0.3906-0.0000 ( 9888 PWs) bands (ev): -13.9605 -13.9605 -13.8987 -13.8987 -13.0761 -13.0761 -12.9955 -12.9955 -12.9797 -12.9797 -12.9102 -12.9102 -5.1891 -5.1891 -5.1506 -5.1506 -3.1867 -3.1867 -3.0112 -3.0112 -2.7994 -2.7994 -2.7408 -2.7408 -2.0762 -2.0762 -1.7360 -1.7360 -0.7348 -0.7348 -0.6663 -0.6663 -0.6390 -0.6390 -0.3493 -0.3493 -0.2886 -0.2886 -0.1727 -0.1727 0.1570 0.1570 0.2522 0.2522 0.7368 0.7368 0.7706 0.7706 4.7034 4.7034 4.7977 4.7977 6.4229 6.4229 6.4969 6.4969 7.3610 7.3610 k = 0.4314 0.4075-0.0000 ( 9890 PWs) bands (ev): -13.9579 -13.9579 -13.8993 -13.8993 -13.0783 -13.0783 -12.9940 -12.9940 -12.9787 -12.9787 -12.9136 -12.9136 -5.1846 -5.1846 -5.1485 -5.1485 -3.1843 -3.1843 -3.0077 -3.0077 -2.8062 -2.8062 -2.7454 -2.7454 -2.0663 -2.0663 -1.7417 -1.7417 -0.7571 -0.7571 -0.6654 -0.6654 -0.6357 -0.6357 -0.3517 -0.3517 -0.2794 -0.2794 -0.1695 -0.1695 0.1467 0.1467 0.2566 0.2566 0.7439 0.7439 0.7754 0.7754 4.7085 4.7085 4.7971 4.7971 6.3947 6.3947 6.4689 6.4689 7.3997 7.3997 k = 0.4216 0.4245-0.0000 ( 9902 PWs) bands (ev): -13.9551 -13.9551 -13.9000 -13.9000 -13.0806 -13.0806 -12.9923 -12.9923 -12.9776 -12.9776 -12.9174 -12.9174 -5.1798 -5.1798 -5.1463 -5.1463 -3.1818 -3.1818 -3.0036 -3.0036 -2.8137 -2.8137 -2.7504 -2.7504 -2.0550 -2.0550 -1.7486 -1.7486 -0.7804 -0.7804 -0.6634 -0.6634 -0.6301 -0.6301 -0.3575 -0.3575 -0.2754 -0.2754 -0.1604 -0.1604 0.1359 0.1359 0.2606 0.2606 0.7515 0.7515 0.7806 0.7806 4.7141 4.7141 4.7962 4.7962 6.3678 6.3678 6.4400 6.4400 7.4409 7.4409 k = 0.4118 0.4415-0.0000 ( 9896 PWs) bands (ev): -13.9519 -13.9519 -13.9010 -13.9010 -13.0830 -13.0830 -12.9905 -12.9905 -12.9763 -12.9763 -12.9215 -12.9215 -5.1746 -5.1746 -5.1442 -5.1442 -3.1791 -3.1791 -2.9988 -2.9988 -2.8216 -2.8216 -2.7556 -2.7556 -2.0422 -2.0422 -1.7571 -1.7571 -0.8029 -0.8029 -0.6607 -0.6607 -0.6234 -0.6234 -0.3650 -0.3650 -0.2776 -0.2776 -0.1458 -0.1458 0.1246 0.1246 0.2644 0.2644 0.7595 0.7595 0.7859 0.7859 4.7202 4.7202 4.7951 4.7951 6.3429 6.3429 6.4112 6.4112 7.4835 7.4835 k = 0.4020 0.4585-0.0000 ( 9880 PWs) bands (ev): -13.9485 -13.9485 -13.9021 -13.9021 -13.0854 -13.0854 -12.9885 -12.9885 -12.9749 -12.9749 -12.9259 -12.9259 -5.1694 -5.1694 -5.1422 -5.1422 -3.1764 -3.1764 -2.9934 -2.9934 -2.8298 -2.8298 -2.7610 -2.7610 -2.0279 -2.0279 -1.7671 -1.7671 -0.8239 -0.8239 -0.6574 -0.6574 -0.6162 -0.6162 -0.3735 -0.3735 -0.2843 -0.2843 -0.1276 -0.1276 0.1128 0.1128 0.2678 0.2678 0.7676 0.7676 0.7912 0.7912 4.7267 4.7267 4.7937 4.7937 6.3205 6.3205 6.3836 6.3836 7.5268 7.5268 k = 0.3922 0.4755-0.0000 ( 9892 PWs) bands (ev): -13.9448 -13.9448 -13.9036 -13.9036 -13.0876 -13.0876 -12.9864 -12.9864 -12.9735 -12.9735 -12.9305 -12.9305 -5.1642 -5.1642 -5.1404 -5.1404 -3.1738 -3.1738 -2.9875 -2.9875 -2.8381 -2.8381 -2.7662 -2.7662 -2.0123 -2.0123 -1.7790 -1.7790 -0.8429 -0.8429 -0.6537 -0.6537 -0.6089 -0.6089 -0.3824 -0.3824 -0.2937 -0.2937 -0.1080 -0.1080 0.1006 0.1006 0.2708 0.2708 0.7756 0.7756 0.7963 0.7963 4.7334 4.7334 4.7920 4.7920 6.3011 6.3011 6.3577 6.3577 7.5696 7.5696 k = 0.3824 0.4924-0.0000 ( 9890 PWs) bands (ev): -13.9410 -13.9410 -13.9054 -13.9054 -13.0898 -13.0898 -12.9842 -12.9842 -12.9721 -12.9721 -12.9352 -12.9352 -5.1591 -5.1591 -5.1390 -5.1390 -3.1713 -3.1713 -2.9812 -2.9812 -2.8463 -2.8463 -2.7711 -2.7711 -1.9953 -1.9953 -1.7927 -1.7927 -0.8593 -0.8593 -0.6501 -0.6501 -0.6018 -0.6018 -0.3912 -0.3912 -0.3042 -0.3042 -0.0882 -0.0882 0.0882 0.0882 0.2734 0.2734 0.7832 0.7832 0.8009 0.8009 4.7402 4.7402 4.7898 4.7898 6.2851 6.2851 6.3342 6.3342 7.6108 7.6108 k = 0.3725 0.5094-0.0000 ( 9904 PWs) bands (ev): -13.9370 -13.9370 -13.9075 -13.9075 -13.0916 -13.0916 -12.9819 -12.9819 -12.9707 -12.9707 -12.9398 -12.9398 -5.1544 -5.1544 -5.1380 -5.1380 -3.1691 -3.1691 -2.9748 -2.9748 -2.8541 -2.8541 -2.7754 -2.7754 -1.9769 -1.9769 -1.8084 -1.8084 -0.8729 -0.8729 -0.6467 -0.6467 -0.5952 -0.5952 -0.3995 -0.3995 -0.3146 -0.3146 -0.0692 -0.0692 0.0758 0.0758 0.2756 0.2756 0.7903 0.7903 0.8049 0.8049 4.7470 4.7470 4.7872 4.7872 6.2726 6.2726 6.3135 6.3135 7.6489 7.6489 k = 0.3627 0.5264-0.0000 ( 9904 PWs) bands (ev): -13.9329 -13.9329 -13.9101 -13.9101 -13.0932 -13.0932 -12.9795 -12.9795 -12.9696 -12.9696 -12.9440 -12.9440 -5.1500 -5.1500 -5.1375 -5.1375 -3.1672 -3.1672 -2.9686 -2.9686 -2.8613 -2.8613 -2.7790 -2.7790 -1.9572 -1.9572 -1.8260 -1.8260 -0.8836 -0.8836 -0.6438 -0.6438 -0.5896 -0.5896 -0.4068 -0.4068 -0.3239 -0.3239 -0.0517 -0.0517 0.0637 0.0637 0.2773 0.2773 0.7964 0.7964 0.8080 0.8080 4.7537 4.7537 4.7841 4.7841 6.2640 6.2640 6.2959 6.2959 7.6816 7.6816 k = 0.3529 0.5434-0.0000 ( 9916 PWs) bands (ev): -13.9287 -13.9287 -13.9130 -13.9130 -13.0944 -13.0944 -12.9770 -12.9770 -12.9691 -12.9691 -12.9476 -12.9476 -5.1463 -5.1463 -5.1375 -5.1375 -3.1659 -3.1659 -2.9632 -2.9632 -2.8672 -2.8672 -2.7816 -2.7816 -1.9363 -1.9363 -1.8457 -1.8457 -0.8912 -0.8912 -0.6417 -0.6417 -0.5852 -0.5852 -0.4127 -0.4127 -0.3312 -0.3312 -0.0368 -0.0368 0.0527 0.0527 0.2786 0.2786 0.8014 0.8014 0.8102 0.8102 4.7601 4.7601 4.7805 4.7805 6.2591 6.2591 6.2819 6.2819 7.7064 7.7064 k = 0.3431 0.5604-0.0000 ( 9920 PWs) bands (ev): -13.9245 -13.9245 -13.9165 -13.9165 -13.0951 -13.0951 -12.9745 -12.9745 -12.9697 -12.9697 -12.9500 -12.9500 -5.1435 -5.1435 -5.1381 -5.1381 -3.1650 -3.1650 -2.9594 -2.9594 -2.8712 -2.8712 -2.7832 -2.7832 -1.9141 -1.9141 -1.8671 -1.8671 -0.8957 -0.8957 -0.6404 -0.6404 -0.5824 -0.5824 -0.4165 -0.4165 -0.3359 -0.3359 -0.0260 -0.0260 0.0444 0.0444 0.2794 0.2794 0.8049 0.8049 0.8113 0.8113 4.7661 4.7661 4.7763 4.7763 6.2579 6.2579 6.2717 6.2717 7.7213 7.7213 k = 0.3333 0.5774-0.0000 ( 9912 PWs) bands (ev): -13.9204 -13.9204 -13.9203 -13.9203 -13.0954 -13.0954 -12.9724 -12.9724 -12.9712 -12.9712 -12.9507 -12.9507 -5.1421 -5.1421 -5.1386 -5.1386 -3.1647 -3.1647 -2.9580 -2.9580 -2.8727 -2.8727 -2.7837 -2.7837 -1.8930 -1.8930 -1.8880 -1.8880 -0.8972 -0.8972 -0.6400 -0.6400 -0.5815 -0.5815 -0.4179 -0.4179 -0.3375 -0.3375 -0.0220 -0.0220 0.0411 0.0411 0.2796 0.2796 0.8062 0.8062 0.8116 0.8116 4.7714 4.7714 4.7716 4.7716 6.2586 6.2586 6.2672 6.2672 7.7260 7.7260 k = 0.3333 0.5774-0.0000 ( 9912 PWs) bands (ev): -13.9204 -13.9204 -13.9203 -13.9203 -13.0954 -13.0954 -12.9724 -12.9724 -12.9712 -12.9712 -12.9507 -12.9507 -5.1421 -5.1421 -5.1386 -5.1386 -3.1647 -3.1647 -2.9580 -2.9580 -2.8727 -2.8727 -2.7837 -2.7837 -1.8930 -1.8930 -1.8880 -1.8880 -0.8972 -0.8972 -0.6400 -0.6400 -0.5815 -0.5815 -0.4179 -0.4179 -0.3375 -0.3375 -0.0220 -0.0220 0.0411 0.0411 0.2796 0.2796 0.8062 0.8062 0.8116 0.8116 4.7714 4.7714 4.7716 4.7716 6.2586 6.2586 6.2672 6.2672 7.7260 7.7260 k = 0.3232 0.5599-0.0000 ( 9930 PWs) bands (ev): -13.9249 -13.9249 -13.9161 -13.9161 -13.0951 -13.0951 -12.9751 -12.9751 -12.9690 -12.9690 -12.9501 -12.9501 -5.1435 -5.1435 -5.1381 -5.1381 -3.1650 -3.1650 -2.9596 -2.9596 -2.8711 -2.8711 -2.7832 -2.7832 -1.9162 -1.9162 -1.8649 -1.8649 -0.8957 -0.8957 -0.6403 -0.6403 -0.5824 -0.5824 -0.4163 -0.4163 -0.3358 -0.3358 -0.0260 -0.0260 0.0443 0.0443 0.2793 0.2793 0.8047 0.8047 0.8112 0.8112 4.7659 4.7659 4.7764 4.7764 6.2577 6.2577 6.2721 6.2721 7.7220 7.7220 k = 0.3131 0.5424-0.0000 ( 9926 PWs) bands (ev): -13.9299 -13.9299 -13.9121 -13.9121 -13.0942 -13.0942 -12.9788 -12.9788 -12.9662 -12.9662 -12.9485 -12.9485 -5.1466 -5.1466 -5.1378 -5.1378 -3.1659 -3.1659 -2.9639 -2.9639 -2.8669 -2.8669 -2.7817 -2.7817 -1.9432 -1.9432 -1.8384 -1.8384 -0.8912 -0.8912 -0.6410 -0.6410 -0.5847 -0.5847 -0.4116 -0.4116 -0.3309 -0.3309 -0.0357 -0.0357 0.0515 0.0515 0.2784 0.2784 0.8007 0.8007 0.8095 0.8095 4.7595 4.7595 4.7805 4.7805 6.2583 6.2583 6.2834 6.2834 7.7128 7.7128 k = 0.3030 0.5249-0.0000 ( 9916 PWs) bands (ev): -13.9355 -13.9355 -13.9082 -13.9082 -13.0927 -13.0927 -12.9827 -12.9827 -12.9634 -12.9634 -12.9465 -12.9465 -5.1508 -5.1508 -5.1383 -5.1383 -3.1672 -3.1672 -2.9704 -2.9704 -2.8609 -2.8609 -2.7795 -2.7795 -1.9715 -1.9715 -1.8106 -1.8106 -0.8839 -0.8839 -0.6416 -0.6416 -0.5876 -0.5876 -0.4039 -0.4039 -0.3232 -0.3232 -0.0482 -0.0482 0.0600 0.0600 0.2769 0.2769 0.7945 0.7945 0.8061 0.8061 4.7523 4.7523 4.7837 4.7837 6.2621 6.2621 6.2993 6.2993 7.7020 7.7020 k = 0.2929 0.5074-0.0000 ( 9908 PWs) bands (ev): -13.9416 -13.9416 -13.9045 -13.9045 -13.0904 -13.0904 -12.9865 -12.9865 -12.9606 -12.9606 -12.9441 -12.9441 -5.1559 -5.1559 -5.1397 -5.1397 -3.1690 -3.1690 -2.9782 -2.9782 -2.8540 -2.8540 -2.7769 -2.7769 -2.0008 -2.0008 -1.7818 -1.7818 -0.8740 -0.8740 -0.6416 -0.6416 -0.5901 -0.5901 -0.3936 -0.3936 -0.3132 -0.3132 -0.0620 -0.0620 0.0683 0.0683 0.2746 0.2746 0.7860 0.7860 0.8005 0.8005 4.7444 4.7444 4.7858 4.7858 6.2693 6.2693 6.3192 6.3192 7.6921 7.6921 k = 0.2828 0.4899-0.0000 ( 9898 PWs) bands (ev): -13.9482 -13.9482 -13.9011 -13.9011 -13.0876 -13.0876 -12.9900 -12.9900 -12.9577 -12.9577 -12.9415 -12.9415 -5.1619 -5.1619 -5.1422 -5.1422 -3.1711 -3.1711 -2.9868 -2.9868 -2.8471 -2.8471 -2.7742 -2.7742 -2.0308 -2.0308 -1.7519 -1.7519 -0.8617 -0.8617 -0.6403 -0.6403 -0.5912 -0.5912 -0.3809 -0.3809 -0.3013 -0.3013 -0.0764 -0.0764 0.0758 0.0758 0.2716 0.2716 0.7753 0.7753 0.7927 0.7927 4.7357 4.7357 4.7868 4.7868 6.2796 6.2796 6.3430 6.3430 7.6842 7.6842 k = 0.2727 0.4724-0.0000 ( 9896 PWs) bands (ev): -13.9553 -13.9553 -13.8980 -13.8980 -13.0840 -13.0840 -12.9931 -12.9931 -12.9548 -12.9548 -12.9388 -12.9388 -5.1689 -5.1689 -5.1457 -5.1457 -3.1733 -3.1733 -2.9958 -2.9958 -2.8408 -2.8408 -2.7717 -2.7717 -2.0614 -2.0614 -1.7211 -1.7211 -0.8473 -0.8473 -0.6375 -0.6375 -0.5899 -0.5899 -0.3665 -0.3665 -0.2879 -0.2879 -0.0907 -0.0907 0.0822 0.0822 0.2679 0.2679 0.7626 0.7626 0.7827 0.7827 4.7262 4.7262 4.7866 4.7866 6.2929 6.2929 6.3702 6.3702 7.6774 7.6774 k = 0.2626 0.4549-0.0000 ( 9888 PWs) bands (ev): -13.9628 -13.9628 -13.8953 -13.8953 -13.0798 -13.0798 -12.9957 -12.9957 -12.9519 -12.9519 -12.9361 -12.9361 -5.1766 -5.1766 -5.1502 -5.1502 -3.1756 -3.1756 -3.0048 -3.0048 -2.8355 -2.8355 -2.7698 -2.7698 -2.0922 -2.0922 -1.6894 -1.6894 -0.8309 -0.8309 -0.6327 -0.6327 -0.5856 -0.5856 -0.3505 -0.3505 -0.2736 -0.2736 -0.1047 -0.1047 0.0875 0.0875 0.2633 0.2633 0.7478 0.7478 0.7704 0.7704 4.7158 4.7158 4.7852 4.7852 6.3088 6.3088 6.4008 6.4008 7.6683 7.6683 k = 0.2525 0.4374-0.0000 ( 9888 PWs) bands (ev): -13.9707 -13.9707 -13.8930 -13.8930 -13.0750 -13.0750 -12.9977 -12.9977 -12.9490 -12.9490 -12.9333 -12.9333 -5.1852 -5.1852 -5.1557 -5.1557 -3.1779 -3.1779 -3.0138 -3.0138 -2.8317 -2.8317 -2.7688 -2.7688 -2.1232 -2.1232 -1.6569 -1.6569 -0.8127 -0.8127 -0.6254 -0.6254 -0.5775 -0.5775 -0.3334 -0.3334 -0.2588 -0.2588 -0.1180 -0.1180 0.0916 0.0916 0.2578 0.2578 0.7310 0.7310 0.7558 0.7558 4.7047 4.7047 4.7825 4.7825 6.3267 6.3267 6.4344 6.4344 7.6506 7.6506 k = 0.2424 0.4199-0.0000 ( 9884 PWs) bands (ev): -13.9790 -13.9790 -13.8910 -13.8910 -13.0696 -13.0696 -12.9992 -12.9992 -12.9462 -12.9462 -12.9306 -12.9306 -5.1945 -5.1945 -5.1620 -5.1620 -3.1800 -3.1800 -3.0224 -3.0224 -2.8295 -2.8295 -2.7689 -2.7689 -2.1541 -2.1541 -1.6236 -1.6236 -0.7929 -0.7929 -0.6154 -0.6154 -0.5656 -0.5656 -0.3155 -0.3155 -0.2439 -0.2439 -0.1301 -0.1301 0.0945 0.0945 0.2515 0.2515 0.7124 0.7124 0.7392 0.7392 4.6929 4.6929 4.7786 4.7786 6.3462 6.3462 6.4706 6.4706 7.6218 7.6218 k = 0.2323 0.4024-0.0000 ( 9880 PWs) bands (ev): -13.9875 -13.9875 -13.8895 -13.8895 -13.0637 -13.0637 -13.0000 -13.0000 -12.9433 -12.9433 -12.9278 -12.9278 -5.2044 -5.2044 -5.1691 -5.1691 -3.1820 -3.1820 -3.0308 -3.0308 -2.8292 -2.8292 -2.7703 -2.7703 -2.1846 -2.1846 -1.5897 -1.5897 -0.7716 -0.7716 -0.6023 -0.6023 -0.5497 -0.5497 -0.2972 -0.2972 -0.2295 -0.2295 -0.1403 -0.1403 0.0964 0.0964 0.2442 0.2442 0.6921 0.6921 0.7205 0.7205 4.6803 4.6803 4.7736 4.7736 6.3664 6.3664 6.5090 6.5090 7.5850 7.5850 k = 0.2222 0.3849-0.0000 ( 9880 PWs) bands (ev): -13.9963 -13.9963 -13.8883 -13.8883 -13.0573 -13.0573 -13.0002 -13.0002 -12.9405 -12.9405 -12.9252 -12.9252 -5.2149 -5.2149 -5.1769 -5.1769 -3.1837 -3.1837 -3.0387 -3.0387 -2.8309 -2.8309 -2.7731 -2.7731 -2.2148 -2.2148 -1.5554 -1.5554 -0.7491 -0.7491 -0.5861 -0.5861 -0.5299 -0.5299 -0.2792 -0.2792 -0.2167 -0.2167 -0.1470 -0.1470 0.0973 0.0973 0.2360 0.2360 0.6705 0.6705 0.6999 0.6999 4.6670 4.6670 4.7673 4.7673 6.3864 6.3864 6.5492 6.5492 7.5444 7.5444 k = 0.2121 0.3674-0.0000 ( 9890 PWs) bands (ev): -14.0053 -14.0053 -13.8876 -13.8876 -13.0505 -13.0505 -12.9998 -12.9998 -12.9378 -12.9378 -12.9226 -12.9226 -5.2260 -5.2260 -5.1854 -5.1854 -3.1852 -3.1852 -3.0462 -3.0462 -2.8347 -2.8347 -2.7774 -2.7774 -2.2444 -2.2444 -1.5206 -1.5206 -0.7254 -0.7254 -0.5666 -0.5666 -0.5065 -0.5065 -0.2628 -0.2628 -0.2061 -0.2061 -0.1482 -0.1482 0.0973 0.0973 0.2270 0.2270 0.6476 0.6476 0.6777 0.6777 4.6532 4.6532 4.7600 4.7600 6.4048 6.4048 6.5908 6.5908 7.5030 7.5030 k = 0.2020 0.3499-0.0000 ( 9892 PWs) bands (ev): -14.0143 -14.0143 -13.8873 -13.8873 -13.0433 -13.0433 -12.9988 -12.9988 -12.9351 -12.9351 -12.9201 -12.9201 -5.2374 -5.2374 -5.1943 -5.1943 -3.1863 -3.1863 -3.0532 -3.0532 -2.8403 -2.8403 -2.7831 -2.7831 -2.2733 -2.2733 -1.4855 -1.4855 -0.7007 -0.7007 -0.5440 -0.5440 -0.4801 -0.4801 -0.2508 -0.2508 -0.1963 -0.1963 -0.1430 -0.1430 0.0963 0.0963 0.2172 0.2172 0.6239 0.6239 0.6541 0.6541 4.6388 4.6388 4.7516 4.7516 6.4201 6.4201 6.6331 6.6331 7.4639 7.4639 k = 0.1919 0.3324-0.0000 ( 9882 PWs) bands (ev): -14.0234 -14.0234 -13.8874 -13.8874 -13.0359 -13.0359 -12.9972 -12.9972 -12.9325 -12.9325 -12.9177 -12.9177 -5.2491 -5.2491 -5.2037 -5.2037 -3.1871 -3.1871 -3.0597 -3.0597 -2.8478 -2.8478 -2.7902 -2.7902 -2.3013 -2.3013 -1.4502 -1.4502 -0.6751 -0.6751 -0.5184 -0.5184 -0.4512 -0.4512 -0.2455 -0.2455 -0.1834 -0.1834 -0.1325 -0.1325 0.0946 0.0946 0.2068 0.2068 0.5995 0.5995 0.6293 0.6293 4.6240 4.6240 4.7424 4.7424 6.4303 6.4303 6.6756 6.6756 7.4300 7.4300 k = 0.1818 0.3149-0.0000 ( 9890 PWs) bands (ev): -14.0325 -14.0325 -13.8879 -13.8879 -13.0282 -13.0282 -12.9950 -12.9950 -12.9300 -12.9300 -12.9155 -12.9155 -5.2610 -5.2610 -5.2133 -5.2133 -3.1877 -3.1877 -3.0658 -3.0658 -2.8569 -2.8569 -2.7983 -2.7983 -2.3284 -2.3284 -1.4150 -1.4150 -0.6489 -0.6489 -0.4902 -0.4902 -0.4209 -0.4209 -0.2459 -0.2459 -0.1660 -0.1660 -0.1192 -0.1192 0.0922 0.0922 0.1959 0.1959 0.5747 0.5747 0.6036 0.6036 4.6089 4.6089 4.7324 4.7324 6.4334 6.4334 6.7177 6.7177 7.4044 7.4044 k = 0.1717 0.2974-0.0000 ( 9890 PWs) bands (ev): -14.0414 -14.0414 -13.8886 -13.8886 -13.0204 -13.0204 -12.9923 -12.9923 -12.9276 -12.9276 -12.9134 -12.9134 -5.2730 -5.2730 -5.2232 -5.2232 -3.1881 -3.1881 -3.0715 -3.0715 -2.8674 -2.8674 -2.8075 -2.8075 -2.3545 -2.3545 -1.3799 -1.3799 -0.6223 -0.6223 -0.4598 -0.4598 -0.3902 -0.3902 -0.2486 -0.2486 -0.1457 -0.1457 -0.1044 -0.1044 0.0889 0.0889 0.1849 0.1849 0.5499 0.5499 0.5775 0.5775 4.5935 4.5935 4.7217 4.7217 6.4274 6.4274 6.7588 6.7588 7.3896 7.3896 k = 0.1616 0.2799-0.0000 ( 9885 PWs) bands (ev): -14.0503 -14.0503 -13.8897 -13.8897 -13.0126 -13.0126 -12.9892 -12.9892 -12.9253 -12.9253 -12.9115 -12.9115 -5.2850 -5.2850 -5.2331 -5.2331 -3.1883 -3.1883 -3.0767 -3.0767 -2.8790 -2.8790 -2.8173 -2.8173 -2.3795 -2.3795 -1.3451 -1.3451 -0.5954 -0.5954 -0.4277 -0.4277 -0.3612 -0.3612 -0.2506 -0.2506 -0.1238 -0.1238 -0.0888 -0.0888 0.0850 0.0850 0.1742 0.1742 0.5251 0.5251 0.5513 0.5513 4.5781 4.5781 4.7105 4.7105 6.4111 6.4111 6.7982 6.7982 7.3875 7.3875 k = 0.1515 0.2624-0.0000 ( 9873 PWs) bands (ev): -14.0589 -14.0589 -13.8910 -13.8910 -13.0047 -13.0047 -12.9856 -12.9856 -12.9231 -12.9231 -12.9098 -12.9098 -5.2969 -5.2969 -5.2430 -5.2430 -3.1884 -3.1884 -3.0816 -3.0816 -2.8914 -2.8914 -2.8276 -2.8276 -2.4033 -2.4033 -1.3108 -1.3108 -0.5684 -0.5684 -0.3948 -0.3948 -0.3365 -0.3365 -0.2490 -0.2490 -0.1012 -0.1012 -0.0726 -0.0726 0.0804 0.0804 0.1644 0.1644 0.5006 0.5006 0.5256 0.5256 4.5626 4.5626 4.6990 4.6990 6.3843 6.3843 6.8355 6.8355 7.3986 7.3986 k = 0.1414 0.2449-0.0000 ( 9881 PWs) bands (ev): -14.0672 -14.0672 -13.8925 -13.8925 -12.9969 -12.9969 -12.9817 -12.9817 -12.9210 -12.9210 -12.9082 -12.9082 -5.3087 -5.3087 -5.2528 -5.2528 -3.1885 -3.1885 -3.0862 -3.0862 -2.9042 -2.9042 -2.8382 -2.8382 -2.4259 -2.4259 -1.2773 -1.2773 -0.5416 -0.5416 -0.3622 -0.3622 -0.3188 -0.3188 -0.2411 -0.2411 -0.0785 -0.0785 -0.0561 -0.0561 0.0752 0.0752 0.1561 0.1561 0.4762 0.4762 0.5014 0.5014 4.5473 4.5473 4.6872 4.6872 6.3479 6.3479 6.8699 6.8699 7.4223 7.4223 k = 0.1313 0.2274-0.0000 ( 9883 PWs) bands (ev): -14.0752 -14.0752 -13.8942 -13.8942 -12.9893 -12.9893 -12.9775 -12.9775 -12.9191 -12.9191 -12.9069 -12.9069 -5.3201 -5.3201 -5.2623 -5.2623 -3.1888 -3.1888 -3.0904 -3.0904 -2.9172 -2.9172 -2.8487 -2.8487 -2.4471 -2.4471 -1.2446 -1.2446 -0.5151 -0.5151 -0.3339 -0.3339 -0.3055 -0.3055 -0.2272 -0.2272 -0.0566 -0.0566 -0.0397 -0.0397 0.0703 0.0703 0.1500 0.1500 0.4516 0.4516 0.4796 0.4796 4.5323 4.5323 4.6754 4.6754 6.3037 6.3037 6.9005 6.9005 7.4570 7.4570 k = 0.1212 0.2099-0.0000 ( 9881 PWs) bands (ev): -14.0828 -14.0828 -13.8960 -13.8960 -12.9819 -12.9819 -12.9731 -12.9731 -12.9173 -12.9173 -12.9059 -12.9059 -5.3311 -5.3311 -5.2716 -5.2716 -3.1893 -3.1893 -3.0943 -3.0943 -2.9300 -2.9300 -2.8589 -2.8589 -2.4669 -2.4669 -1.2131 -1.2131 -0.4892 -0.4892 -0.3203 -0.3203 -0.2837 -0.2837 -0.2109 -0.2109 -0.0369 -0.0369 -0.0249 -0.0249 0.0678 0.0678 0.1465 0.1465 0.4269 0.4269 0.4611 0.4611 4.5178 4.5178 4.6636 4.6636 6.2538 6.2538 6.9266 6.9266 7.5010 7.5010 k = 0.1111 0.1925-0.0000 ( 9879 PWs) bands (ev): -14.0900 -14.0900 -13.8978 -13.8978 -12.9748 -12.9748 -12.9685 -12.9685 -12.9157 -12.9157 -12.9050 -12.9050 -5.3416 -5.3416 -5.2804 -5.2804 -3.1901 -3.1901 -3.0979 -3.0979 -2.9423 -2.9423 -2.8686 -2.8686 -2.4853 -2.4853 -1.1830 -1.1830 -0.4640 -0.4640 -0.3176 -0.3176 -0.2546 -0.2546 -0.1954 -0.1954 -0.0230 -0.0230 -0.0124 -0.0124 0.0709 0.0709 0.1459 0.1459 0.4023 0.4023 0.4466 0.4466 4.5037 4.5037 4.6521 4.6521 6.2004 6.2004 6.9472 6.9472 7.5524 7.5524 k = 0.1010 0.1750-0.0000 ( 9873 PWs) bands (ev): -14.0967 -14.0967 -13.8996 -13.8996 -12.9680 -12.9680 -12.9638 -12.9638 -12.9143 -12.9143 -12.9044 -12.9044 -5.3516 -5.3516 -5.2888 -5.2888 -3.1913 -3.1913 -3.1012 -3.1012 -2.9540 -2.9540 -2.8776 -2.8776 -2.5023 -2.5023 -1.1544 -1.1544 -0.4399 -0.4399 -0.3173 -0.3173 -0.2255 -0.2255 -0.1818 -0.1818 -0.0211 -0.0211 0.0004 0.0004 0.0816 0.0816 0.1481 0.1481 0.3785 0.3785 0.4366 0.4366 4.4904 4.4904 4.6410 4.6410 6.1455 6.1455 6.9617 6.9617 7.6096 7.6096 k = 0.0909 0.1575-0.0000 ( 9873 PWs) bands (ev): -14.1029 -14.1029 -13.9015 -13.9015 -12.9616 -12.9616 -12.9591 -12.9591 -12.9130 -12.9130 -12.9041 -12.9041 -5.3608 -5.3608 -5.2966 -5.2966 -3.1929 -3.1929 -3.1042 -3.1042 -2.9648 -2.9648 -2.8858 -2.8858 -2.5177 -2.5177 -1.1277 -1.1277 -0.4172 -0.4172 -0.3171 -0.3171 -0.1986 -0.1986 -0.1701 -0.1701 -0.0275 -0.0275 0.0107 0.0107 0.0977 0.0977 0.1529 0.1529 0.3558 0.3558 0.4312 0.4312 4.4780 4.4780 4.6304 4.6304 6.0909 6.0909 6.9697 6.9697 7.6712 7.6712 k = 0.0808 0.1400-0.0000 ( 9873 PWs) bands (ev): -14.1086 -14.1086 -13.9032 -13.9032 -12.9558 -12.9558 -12.9543 -12.9543 -12.9119 -12.9119 -12.9041 -12.9041 -5.3694 -5.3694 -5.3038 -5.3038 -3.1948 -3.1948 -3.1069 -3.1069 -2.9745 -2.9745 -2.8931 -2.8931 -2.5316 -2.5316 -1.1031 -1.1031 -0.3967 -0.3967 -0.3158 -0.3158 -0.1756 -0.1756 -0.1589 -0.1589 -0.0374 -0.0374 0.0165 0.0165 0.1153 0.1153 0.1597 0.1597 0.3351 0.3351 0.4307 0.4307 4.4664 4.4664 4.6205 4.6205 6.0382 6.0382 6.9716 6.9716 7.7362 7.7362 k = 0.0707 0.1225-0.0000 ( 9875 PWs) bands (ev): -14.1136 -14.1136 -13.9049 -13.9049 -12.9507 -12.9507 -12.9495 -12.9495 -12.9110 -12.9110 -12.9043 -12.9043 -5.3771 -5.3771 -5.3102 -5.3102 -3.1971 -3.1971 -3.1093 -3.1093 -2.9831 -2.9831 -2.8995 -2.8995 -2.5439 -2.5439 -1.0808 -1.0808 -0.3795 -0.3795 -0.3119 -0.3119 -0.1591 -0.1591 -0.1464 -0.1464 -0.0474 -0.0474 0.0175 0.0175 0.1319 0.1319 0.1672 0.1672 0.3171 0.3171 0.4346 0.4346 4.4560 4.4560 4.6115 4.6115 5.9887 5.9887 6.9683 6.9683 7.8034 7.8034 k = 0.0606 0.1050-0.0000 ( 9867 PWs) bands (ev): -14.1181 -14.1181 -13.9064 -13.9064 -12.9462 -12.9462 -12.9449 -12.9449 -12.9103 -12.9103 -12.9047 -12.9047 -5.3839 -5.3839 -5.3160 -5.3160 -3.1996 -3.1996 -3.1114 -3.1114 -2.9904 -2.9904 -2.9049 -2.9049 -2.5546 -2.5546 -1.0610 -1.0610 -0.3669 -0.3669 -0.3042 -0.3042 -0.1482 -0.1482 -0.1355 -0.1355 -0.0541 -0.0541 0.0143 0.0143 0.1455 0.1455 0.1742 0.1742 0.3027 0.3027 0.4421 0.4421 4.4467 4.4467 4.6034 4.6034 5.9434 5.9434 6.9611 6.9611 7.8719 7.8719 k = 0.0505 0.0875-0.0000 ( 9855 PWs) bands (ev): -14.1219 -14.1219 -13.9077 -13.9077 -12.9421 -12.9421 -12.9406 -12.9406 -12.9098 -12.9098 -12.9054 -12.9054 -5.3898 -5.3898 -5.3209 -5.3209 -3.2021 -3.2021 -3.1133 -3.1133 -2.9965 -2.9965 -2.9093 -2.9093 -2.5637 -2.5637 -1.0439 -1.0439 -0.3593 -0.3593 -0.2921 -0.2921 -0.1405 -0.1405 -0.1311 -0.1311 -0.0538 -0.0538 0.0078 0.0078 0.1547 0.1547 0.1802 0.1802 0.2929 0.2929 0.4517 0.4517 4.4387 4.4387 4.5963 4.5963 5.9035 5.9035 6.9516 6.9516 7.9403 7.9403 k = 0.0404 0.0700-0.0000 ( 9865 PWs) bands (ev): -14.1250 -14.1250 -13.9088 -13.9088 -12.9384 -12.9384 -12.9370 -12.9370 -12.9094 -12.9094 -12.9062 -12.9062 -5.3946 -5.3946 -5.3250 -5.3250 -3.2044 -3.2044 -3.1149 -3.1149 -3.0013 -3.0013 -2.9129 -2.9129 -2.5712 -2.5712 -1.0297 -1.0297 -0.3555 -0.3555 -0.2767 -0.2767 -0.1436 -0.1436 -0.1250 -0.1250 -0.0470 -0.0470 -0.0011 -0.0011 0.1586 0.1586 0.1850 0.1850 0.2879 0.2879 0.4621 0.4621 4.4320 4.4320 4.5904 4.5904 5.8697 5.8697 6.9414 6.9414 8.0046 8.0046 k = 0.0303 0.0525-0.0000 ( 9879 PWs) bands (ev): -14.1275 -14.1275 -13.9097 -13.9097 -12.9353 -12.9353 -12.9340 -12.9340 -12.9093 -12.9093 -12.9071 -12.9071 -5.3985 -5.3985 -5.3282 -5.3282 -3.2064 -3.2064 -3.1162 -3.1162 -3.0050 -3.0050 -2.9156 -2.9156 -2.5770 -2.5770 -1.0185 -1.0185 -0.3539 -0.3539 -0.2597 -0.2597 -0.1557 -0.1557 -0.1155 -0.1155 -0.0375 -0.0375 -0.0113 -0.0113 0.1581 0.1581 0.1887 0.1887 0.2869 0.2869 0.4717 0.4717 4.4268 4.4268 4.5857 4.5857 5.8426 5.8426 6.9319 6.9319 8.0493 8.0493 k = 0.0202 0.0350-0.0000 ( 9881 PWs) bands (ev): -14.1292 -14.1292 -13.9104 -13.9104 -12.9329 -12.9329 -12.9317 -12.9317 -12.9093 -12.9093 -12.9080 -12.9080 -5.4012 -5.4012 -5.3306 -5.3306 -3.2080 -3.2080 -3.1172 -3.1172 -3.0075 -3.0075 -2.9175 -2.9175 -2.5812 -2.5812 -1.0104 -1.0104 -0.3532 -0.3532 -0.2419 -0.2419 -0.1711 -0.1711 -0.1058 -0.1058 -0.0288 -0.0288 -0.0215 -0.0215 0.1553 0.1553 0.1913 0.1913 0.2881 0.2881 0.4794 0.4794 4.4230 4.4230 4.5823 4.5823 5.8230 5.8230 6.9243 6.9243 8.0708 8.0708 k = 0.0101 0.0175-0.0000 ( 9889 PWs) bands (ev): -14.1303 -14.1303 -13.9108 -13.9108 -12.9314 -12.9314 -12.9302 -12.9302 -12.9094 -12.9094 -12.9085 -12.9085 -5.4029 -5.4029 -5.3320 -5.3320 -3.2090 -3.2090 -3.1178 -3.1178 -3.0090 -3.0090 -2.9186 -2.9186 -2.5837 -2.5837 -1.0056 -1.0056 -0.3531 -0.3531 -0.2239 -0.2239 -0.1879 -0.1879 -0.0980 -0.0980 -0.0298 -0.0298 -0.0227 -0.0227 0.1524 0.1524 0.1929 0.1929 0.2895 0.2895 0.4844 0.4844 4.4207 4.4207 4.5802 4.5802 5.8110 5.8110 6.9194 6.9194 8.0823 8.0823 k = 0.0000 0.0000 0.0000 ( 9875 PWs) bands (ev): -14.1306 -14.1306 -13.9109 -13.9109 -12.9309 -12.9309 -12.9297 -12.9297 -12.9095 -12.9095 -12.9086 -12.9086 -5.4035 -5.4035 -5.3324 -5.3324 -3.2093 -3.2093 -3.1180 -3.1180 -3.0095 -3.0095 -2.9190 -2.9190 -2.5845 -2.5845 -1.0039 -1.0039 -0.3530 -0.3530 -0.2079 -0.2079 -0.2036 -0.2036 -0.0948 -0.0948 -0.0331 -0.0331 -0.0206 -0.0206 0.1513 0.1513 0.1934 0.1934 0.2901 0.2901 0.4861 0.4861 4.4199 4.4199 4.5795 4.5795 5.8070 5.8070 6.9177 6.9177 8.0852 8.0854 k = 0.0000 0.0000 0.0000 ( 9875 PWs) bands (ev): -14.1306 -14.1306 -13.9109 -13.9109 -12.9309 -12.9309 -12.9297 -12.9297 -12.9095 -12.9095 -12.9086 -12.9086 -5.4035 -5.4035 -5.3324 -5.3324 -3.2093 -3.2093 -3.1180 -3.1180 -3.0095 -3.0095 -2.9190 -2.9190 -2.5845 -2.5845 -1.0039 -1.0039 -0.3530 -0.3530 -0.2079 -0.2079 -0.2036 -0.2036 -0.0948 -0.0948 -0.0331 -0.0331 -0.0206 -0.0206 0.1513 0.1513 0.1934 0.1934 0.2901 0.2901 0.4861 0.4861 4.4199 4.4199 4.5795 4.5795 5.8070 5.8070 6.9177 6.9177 8.0852 8.0861 k = 0.0000 0.0000 0.0204 ( 9881 PWs) bands (ev): -14.1304 -14.1304 -13.9112 -13.9112 -12.9309 -12.9309 -12.9297 -12.9297 -12.9096 -12.9096 -12.9086 -12.9086 -5.4034 -5.4034 -5.3325 -5.3325 -3.2093 -3.2093 -3.1183 -3.1183 -3.0096 -3.0096 -2.9192 -2.9192 -2.5829 -2.5829 -1.0063 -1.0063 -0.3530 -0.3530 -0.2088 -0.2088 -0.2035 -0.2035 -0.0951 -0.0951 -0.0330 -0.0330 -0.0197 -0.0197 0.1515 0.1515 0.1939 0.1939 0.2910 0.2910 0.4863 0.4863 4.4194 4.4194 4.5795 4.5795 5.8104 5.8104 6.9174 6.9174 8.0857 8.0860 k = 0.0000 0.0000 0.0408 ( 9881 PWs) bands (ev): -14.1297 -14.1297 -13.9120 -13.9120 -12.9308 -12.9308 -12.9296 -12.9296 -12.9096 -12.9096 -12.9087 -12.9087 -5.4033 -5.4033 -5.3328 -5.3328 -3.2094 -3.2094 -3.1191 -3.1191 -3.0097 -3.0097 -2.9199 -2.9199 -2.5782 -2.5782 -1.0134 -1.0134 -0.3527 -0.3527 -0.2114 -0.2114 -0.2031 -0.2031 -0.0960 -0.0960 -0.0328 -0.0328 -0.0172 -0.0172 0.1523 0.1523 0.1956 0.1956 0.2935 0.2935 0.4869 0.4869 4.4177 4.4177 4.5794 4.5794 5.8208 5.8208 6.9165 6.9165 8.0875 8.0895 k = 0.0000 0.0000 0.0613 ( 9893 PWs) bands (ev): -14.1284 -14.1284 -13.9133 -13.9133 -12.9307 -12.9307 -12.9295 -12.9295 -12.9098 -12.9098 -12.9088 -12.9088 -5.4030 -5.4030 -5.3333 -5.3333 -3.2096 -3.2096 -3.1203 -3.1203 -3.0099 -3.0099 -2.9210 -2.9210 -2.5704 -2.5704 -1.0251 -1.0251 -0.3523 -0.3523 -0.2156 -0.2156 -0.2025 -0.2025 -0.0975 -0.0975 -0.0324 -0.0324 -0.0134 -0.0134 0.1537 0.1537 0.1983 0.1983 0.2976 0.2976 0.4879 0.4879 4.4151 4.4151 4.5792 4.5792 5.8377 5.8377 6.9149 6.9149 8.0904 8.0927 k = 0.0000 0.0000 0.0817 ( 9881 PWs) bands (ev): -14.1267 -14.1267 -13.9152 -13.9152 -12.9305 -12.9305 -12.9293 -12.9293 -12.9099 -12.9099 -12.9090 -12.9090 -5.4026 -5.4026 -5.3340 -5.3340 -3.2099 -3.2099 -3.1221 -3.1221 -3.0101 -3.0101 -2.9226 -2.9226 -2.5594 -2.5594 -1.0414 -1.0414 -0.3518 -0.3518 -0.2210 -0.2210 -0.2017 -0.2017 -0.0995 -0.0995 -0.0318 -0.0318 -0.0087 -0.0087 0.1558 0.1558 0.2019 0.2019 0.3033 0.3033 0.4892 0.4892 4.4117 4.4117 4.5789 4.5789 5.8608 5.8608 6.9126 6.9126 8.0943 8.0962 k = 0.0000 0.0000 0.1021 ( 9881 PWs) bands (ev): -14.1246 -14.1246 -13.9175 -13.9175 -12.9303 -12.9303 -12.9290 -12.9290 -12.9101 -12.9101 -12.9092 -12.9092 -5.4021 -5.4021 -5.3349 -5.3349 -3.2101 -3.2101 -3.1243 -3.1243 -3.0105 -3.0105 -2.9247 -2.9247 -2.5454 -2.5454 -1.0618 -1.0618 -0.3511 -0.3511 -0.2272 -0.2272 -0.2006 -0.2006 -0.1019 -0.1019 -0.0312 -0.0312 -0.0036 -0.0036 0.1587 0.1587 0.2065 0.2065 0.3103 0.3103 0.4909 0.4909 4.4080 4.4080 4.5784 4.5784 5.8895 5.8895 6.9097 6.9097 8.0994 8.1014 k = 0.0000 0.0000 0.1225 ( 9869 PWs) bands (ev): -14.1219 -14.1219 -13.9204 -13.9204 -12.9300 -12.9300 -12.9288 -12.9288 -12.9104 -12.9104 -12.9094 -12.9094 -5.4015 -5.4015 -5.3360 -5.3360 -3.2104 -3.2104 -3.1269 -3.1269 -3.0108 -3.0108 -2.9272 -2.9272 -2.5283 -2.5283 -1.0864 -1.0864 -0.3505 -0.3505 -0.2341 -0.2341 -0.1993 -0.1993 -0.1048 -0.1048 -0.0305 -0.0305 0.0014 0.0014 0.1627 0.1627 0.2120 0.2120 0.3186 0.3186 0.4928 0.4928 4.4042 4.4042 4.5777 4.5777 5.9233 5.9233 6.9060 6.9060 8.1070 8.1075 k = 0.0000 0.0000 0.1429 ( 9905 PWs) bands (ev): -14.1188 -14.1188 -13.9238 -13.9238 -12.9297 -12.9297 -12.9284 -12.9284 -12.9107 -12.9107 -12.9097 -12.9097 -5.4008 -5.4008 -5.3373 -5.3373 -3.2107 -3.2107 -3.1299 -3.1299 -3.0111 -3.0111 -2.9300 -2.9300 -2.5082 -2.5082 -1.1147 -1.1147 -0.3497 -0.3497 -0.2414 -0.2414 -0.1978 -0.1978 -0.1079 -0.1079 -0.0299 -0.0299 0.0059 0.0059 0.1678 0.1678 0.2181 0.2181 0.3280 0.3280 0.4950 0.4950 4.4005 4.4005 4.5767 4.5767 5.9614 5.9614 6.9015 6.9015 8.1130 8.1132 k = 0.0000 0.0000 0.1633 ( 9905 PWs) bands (ev): -14.1153 -14.1153 -13.9276 -13.9276 -12.9293 -12.9293 -12.9281 -12.9281 -12.9110 -12.9110 -12.9100 -12.9100 -5.3999 -5.3999 -5.3387 -5.3387 -3.2109 -3.2109 -3.1333 -3.1333 -3.0115 -3.0115 -2.9333 -2.9333 -2.4851 -2.4851 -1.1466 -1.1466 -0.3490 -0.3490 -0.2488 -0.2488 -0.1962 -0.1962 -0.1112 -0.1112 -0.0292 -0.0292 0.0095 0.0095 0.1740 0.1740 0.2248 0.2248 0.3383 0.3383 0.4973 0.4973 4.3975 4.3975 4.5753 4.5753 6.0032 6.0032 6.8963 6.8963 8.1217 8.1226 k = 0.0000 0.0000 0.1838 ( 9911 PWs) bands (ev): -14.1113 -14.1113 -13.9319 -13.9319 -12.9289 -12.9289 -12.9276 -12.9276 -12.9114 -12.9114 -12.9104 -12.9104 -5.3990 -5.3990 -5.3403 -5.3403 -3.2112 -3.2112 -3.1370 -3.1370 -3.0117 -3.0117 -2.9369 -2.9369 -2.4592 -2.4592 -1.1817 -1.1817 -0.3482 -0.3482 -0.2562 -0.2562 -0.1944 -0.1944 -0.1147 -0.1147 -0.0286 -0.0286 0.0121 0.0121 0.1814 0.1814 0.2319 0.2319 0.3493 0.3493 0.4996 0.4996 4.3952 4.3952 4.5735 4.5735 6.0479 6.0479 6.8902 6.8902 8.1308 8.1314 k = 0.0000 0.0000 0.2042 ( 9911 PWs) bands (ev): -14.1070 -14.1070 -13.9366 -13.9366 -12.9284 -12.9284 -12.9272 -12.9272 -12.9118 -12.9118 -12.9108 -12.9108 -5.3979 -5.3979 -5.3420 -5.3420 -3.2113 -3.2113 -3.1410 -3.1410 -3.0119 -3.0119 -2.9407 -2.9407 -2.4304 -2.4304 -1.2198 -1.2198 -0.3475 -0.3475 -0.2634 -0.2634 -0.1924 -0.1924 -0.1183 -0.1183 -0.0280 -0.0280 0.0136 0.0136 0.1899 0.1899 0.2393 0.2393 0.3609 0.3609 0.5020 0.5020 4.3940 4.3940 4.5711 4.5711 6.0947 6.0947 6.8832 6.8832 8.1409 8.1410 k = 0.0000 0.0000 0.2246 ( 9887 PWs) bands (ev): -14.1022 -14.1022 -13.9417 -13.9417 -12.9279 -12.9279 -12.9267 -12.9267 -12.9123 -12.9123 -12.9113 -12.9113 -5.3966 -5.3966 -5.3439 -5.3439 -3.2113 -3.2113 -3.1451 -3.1451 -3.0120 -3.0120 -2.9449 -2.9449 -2.3990 -2.3990 -1.2605 -1.2605 -0.3467 -0.3467 -0.2705 -0.2705 -0.1903 -0.1903 -0.1219 -0.1219 -0.0275 -0.0275 0.0141 0.0141 0.1992 0.1992 0.2468 0.2468 0.3729 0.3729 0.5043 0.5043 4.3939 4.3939 4.5682 4.5682 6.1431 6.1431 6.8751 6.8751 8.1520 8.1520 k = 0.0000 0.0000 0.2450 ( 9905 PWs) bands (ev): -14.0971 -14.0971 -13.9471 -13.9471 -12.9274 -12.9274 -12.9262 -12.9262 -12.9128 -12.9128 -12.9118 -12.9118 -5.3953 -5.3953 -5.3460 -5.3460 -3.2112 -3.2112 -3.1495 -3.1495 -3.0120 -3.0120 -2.9492 -2.9492 -2.3651 -2.3651 -1.3037 -1.3037 -0.3459 -0.3459 -0.2772 -0.2772 -0.1882 -0.1882 -0.1256 -0.1256 -0.0270 -0.0270 0.0137 0.0137 0.2091 0.2091 0.2543 0.2543 0.3850 0.3850 0.5064 0.5064 4.3951 4.3951 4.5646 4.5646 6.1924 6.1924 6.8660 6.8660 8.1632 8.1635 k = 0.0000 0.0000 0.2654 ( 9911 PWs) bands (ev): -14.0916 -14.0916 -13.9530 -13.9530 -12.9268 -12.9268 -12.9256 -12.9256 -12.9133 -12.9133 -12.9123 -12.9123 -5.3938 -5.3938 -5.3481 -5.3481 -3.2109 -3.2109 -3.1539 -3.1539 -3.0118 -3.0118 -2.9537 -2.9537 -2.3286 -2.3286 -1.3490 -1.3490 -0.3450 -0.3450 -0.2837 -0.2837 -0.1860 -0.1860 -0.1292 -0.1292 -0.0264 -0.0264 0.0124 0.0124 0.2193 0.2193 0.2615 0.2615 0.3973 0.3973 0.5083 0.5083 4.3976 4.3976 4.5602 4.5602 6.2419 6.2419 6.8556 6.8556 8.1750 8.1753 k = 0.0000 0.0000 0.2858 ( 9917 PWs) bands (ev): -14.0858 -14.0858 -13.9591 -13.9591 -12.9262 -12.9262 -12.9250 -12.9250 -12.9138 -12.9138 -12.9128 -12.9128 -5.3922 -5.3922 -5.3503 -5.3503 -3.2105 -3.2105 -3.1584 -3.1584 -3.0113 -3.0113 -2.9582 -2.9582 -2.2899 -2.2899 -1.3961 -1.3961 -0.3441 -0.3441 -0.2898 -0.2898 -0.1836 -0.1836 -0.1327 -0.1327 -0.0259 -0.0259 0.0105 0.0105 0.2296 0.2296 0.2684 0.2684 0.4093 0.4093 0.5098 0.5098 4.4014 4.4014 4.5552 4.5552 6.2911 6.2911 6.8439 6.8439 8.1874 8.1874 k = 0.0000 0.0000 0.3063 ( 9893 PWs) bands (ev): -14.0796 -14.0796 -13.9655 -13.9655 -12.9255 -12.9255 -12.9244 -12.9244 -12.9144 -12.9144 -12.9134 -12.9134 -5.3905 -5.3905 -5.3527 -5.3527 -3.2098 -3.2098 -3.1630 -3.1630 -3.0107 -3.0107 -2.9628 -2.9628 -2.2489 -2.2489 -1.4449 -1.4449 -0.3430 -0.3430 -0.2955 -0.2955 -0.1813 -0.1813 -0.1362 -0.1362 -0.0253 -0.0253 0.0082 0.0082 0.2396 0.2396 0.2747 0.2747 0.4212 0.4212 0.5108 0.5108 4.4065 4.4065 4.5493 4.5493 6.3395 6.3395 6.8308 6.8308 8.1998 8.1999 k = 0.0000 0.0000 0.3267 ( 9893 PWs) bands (ev): -14.0733 -14.0733 -13.9722 -13.9722 -12.9249 -12.9249 -12.9237 -12.9237 -12.9150 -12.9150 -12.9140 -12.9140 -5.3886 -5.3886 -5.3551 -5.3551 -3.2089 -3.2089 -3.1674 -3.1674 -3.0098 -3.0098 -2.9674 -2.9674 -2.2060 -2.2060 -1.4950 -1.4950 -0.3418 -0.3418 -0.3009 -0.3009 -0.1788 -0.1788 -0.1396 -0.1396 -0.0246 -0.0246 0.0055 0.0055 0.2493 0.2493 0.2804 0.2804 0.4326 0.4326 0.5113 0.5113 4.4128 4.4128 4.5427 4.5427 6.3867 6.3867 6.8162 6.8162 8.2123 8.2135 k = 0.0000 0.0000 0.3471 ( 9899 PWs) bands (ev): -14.0666 -14.0666 -13.9791 -13.9791 -12.9242 -12.9242 -12.9231 -12.9231 -12.9157 -12.9157 -12.9147 -12.9147 -5.3866 -5.3866 -5.3576 -5.3576 -3.2077 -3.2077 -3.1719 -3.1719 -3.0086 -3.0086 -2.9719 -2.9719 -2.1612 -2.1612 -1.5462 -1.5462 -0.3405 -0.3405 -0.3059 -0.3059 -0.1764 -0.1764 -0.1428 -0.1428 -0.0237 -0.0237 0.0026 0.0026 0.2584 0.2584 0.2853 0.2853 0.4436 0.4436 0.5112 0.5112 4.4202 4.4202 4.5353 4.5353 6.4322 6.4322 6.7999 6.7999 8.2247 8.2263 k = 0.0000 0.0000 0.3675 ( 9911 PWs) bands (ev): -14.0598 -14.0598 -13.9862 -13.9862 -12.9235 -12.9235 -12.9224 -12.9224 -12.9164 -12.9164 -12.9153 -12.9153 -5.3846 -5.3846 -5.3601 -5.3601 -3.2063 -3.2063 -3.1762 -3.1762 -3.0072 -3.0072 -2.9763 -2.9763 -2.1147 -2.1147 -1.5983 -1.5983 -0.3391 -0.3391 -0.3105 -0.3105 -0.1739 -0.1739 -0.1460 -0.1460 -0.0227 -0.0227 -0.0004 -0.0004 0.2667 0.2667 0.2893 0.2893 0.4539 0.4539 0.5103 0.5103 4.4285 4.4285 4.5272 4.5272 6.4759 6.4759 6.7817 6.7817 8.2363 8.2364 k = 0.0000 0.0000 0.3879 ( 9899 PWs) bands (ev): -14.0527 -14.0527 -13.9935 -13.9935 -12.9228 -12.9228 -12.9217 -12.9217 -12.9170 -12.9170 -12.9160 -12.9160 -5.3824 -5.3824 -5.3626 -5.3626 -3.2045 -3.2045 -3.1803 -3.1803 -3.0054 -3.0054 -2.9806 -2.9806 -2.0666 -2.0666 -1.6510 -1.6510 -0.3374 -0.3374 -0.3147 -0.3147 -0.1713 -0.1713 -0.1491 -0.1491 -0.0215 -0.0215 -0.0034 -0.0034 0.2742 0.2742 0.2923 0.2923 0.4635 0.4635 0.5087 0.5087 4.4376 4.4376 4.5184 4.5184 6.5174 6.5174 6.7616 6.7616 8.2474 8.2474 k = 0.0000 0.0000 0.4084 ( 9887 PWs) bands (ev): -14.0455 -14.0455 -14.0008 -14.0008 -12.9221 -12.9221 -12.9210 -12.9210 -12.9177 -12.9177 -12.9167 -12.9167 -5.3801 -5.3801 -5.3652 -5.3652 -3.2025 -3.2025 -3.1842 -3.1842 -3.0034 -3.0034 -2.9846 -2.9846 -2.0172 -2.0172 -1.7040 -1.7040 -0.3355 -0.3355 -0.3186 -0.3186 -0.1687 -0.1687 -0.1521 -0.1521 -0.0200 -0.0200 -0.0064 -0.0064 0.2806 0.2806 0.2943 0.2943 0.4723 0.4723 0.5063 0.5063 4.4473 4.4473 4.5090 4.5090 6.5565 6.5565 6.7394 6.7394 8.2573 8.2573 k = 0.0000 0.0000 0.4288 ( 9894 PWs) bands (ev): -14.0382 -14.0382 -14.0083 -14.0083 -12.9214 -12.9214 -12.9203 -12.9203 -12.9184 -12.9184 -12.9174 -12.9174 -5.3778 -5.3778 -5.3678 -5.3678 -3.2002 -3.2002 -3.1880 -3.1880 -3.0010 -3.0010 -2.9885 -2.9885 -1.9667 -1.9667 -1.7572 -1.7572 -0.3334 -0.3334 -0.3222 -0.3222 -0.1661 -0.1661 -0.1551 -0.1551 -0.0183 -0.0183 -0.0092 -0.0092 0.2859 0.2859 0.2950 0.2950 0.4803 0.4803 0.5029 0.5029 4.4575 4.4575 4.4992 4.4992 6.5932 6.5932 6.7150 6.7150 8.2660 8.2660 k = 0.0000 0.0000 0.4492 ( 9912 PWs) bands (ev): -14.0307 -14.0307 -14.0158 -14.0158 -12.9206 -12.9206 -12.9195 -12.9195 -12.9192 -12.9192 -12.9181 -12.9181 -5.3753 -5.3753 -5.3703 -5.3703 -3.1976 -3.1976 -3.1914 -3.1914 -2.9983 -2.9983 -2.9920 -2.9920 -1.9152 -1.9152 -1.8103 -1.8103 -0.3310 -0.3310 -0.3254 -0.3254 -0.1634 -0.1634 -0.1579 -0.1579 -0.0164 -0.0164 -0.0118 -0.0118 0.2900 0.2900 0.2946 0.2946 0.4873 0.4873 0.4987 0.4987 4.4679 4.4679 4.4889 4.4889 6.6274 6.6274 6.6882 6.6882 8.2732 8.2732 k = 0.0000 0.0000 0.4696 ( 9918 PWs) bands (ev): -14.0233 -14.0233 -14.0233 -14.0233 -12.9199 -12.9199 -12.9199 -12.9199 -12.9188 -12.9188 -12.9188 -12.9188 -5.3729 -5.3729 -5.3729 -5.3729 -3.1946 -3.1946 -3.1946 -3.1946 -2.9953 -2.9953 -2.9953 -2.9953 -1.8630 -1.8630 -1.8630 -1.8630 -0.3284 -0.3284 -0.3284 -0.3284 -0.1607 -0.1607 -0.1607 -0.1607 -0.0142 -0.0142 -0.0142 -0.0142 0.2929 0.2929 0.2929 0.2929 0.4935 0.4935 0.4935 0.4935 4.4785 4.4785 4.4785 4.4785 6.6591 6.6591 6.6591 6.6591 8.2787 8.2787 k = 0.0000 0.0000 0.4696 ( 9918 PWs) bands (ev): -14.0233 -14.0233 -14.0233 -14.0233 -12.9199 -12.9199 -12.9199 -12.9199 -12.9188 -12.9188 -12.9188 -12.9188 -5.3729 -5.3729 -5.3729 -5.3729 -3.1946 -3.1946 -3.1946 -3.1946 -2.9953 -2.9953 -2.9953 -2.9953 -1.8630 -1.8630 -1.8630 -1.8630 -0.3284 -0.3284 -0.3284 -0.3284 -0.1607 -0.1607 -0.1607 -0.1607 -0.0142 -0.0142 -0.0142 -0.0142 0.2929 0.2929 0.2929 0.2929 0.4935 0.4935 0.4935 0.4935 4.4785 4.4785 4.4785 4.4785 6.6591 6.6591 6.6591 6.6591 8.2787 8.2787 k = 0.0172 0.0100 0.4696 ( 9926 PWs) bands (ev): -14.0230 -14.0230 -14.0230 -14.0230 -12.9201 -12.9201 -12.9201 -12.9201 -12.9190 -12.9190 -12.9190 -12.9190 -5.3724 -5.3724 -5.3724 -5.3724 -3.1943 -3.1943 -3.1943 -3.1943 -2.9950 -2.9950 -2.9950 -2.9950 -1.8627 -1.8627 -1.8627 -1.8627 -0.3290 -0.3290 -0.3290 -0.3290 -0.1618 -0.1618 -0.1618 -0.1618 -0.0137 -0.0137 -0.0136 -0.0136 0.2924 0.2924 0.2924 0.2924 0.4924 0.4924 0.4924 0.4924 4.4790 4.4790 4.4790 4.4790 6.6612 6.6612 6.6612 6.6612 8.2759 8.2759 k = 0.0345 0.0199 0.4696 ( 9926 PWs) bands (ev): -14.0223 -14.0223 -14.0223 -14.0223 -12.9208 -12.9208 -12.9208 -12.9208 -12.9195 -12.9195 -12.9195 -12.9195 -5.3709 -5.3709 -5.3709 -5.3709 -3.1932 -3.1932 -3.1932 -3.1932 -2.9940 -2.9940 -2.9939 -2.9939 -1.8619 -1.8619 -1.8619 -1.8619 -0.3311 -0.3311 -0.3309 -0.3309 -0.1653 -0.1653 -0.1648 -0.1648 -0.0120 -0.0120 -0.0118 -0.0118 0.2909 0.2909 0.2911 0.2911 0.4891 0.4891 0.4893 0.4893 4.4807 4.4807 4.4807 4.4807 6.6675 6.6675 6.6675 6.6675 8.2662 8.2662 k = 0.0517 0.0299 0.4696 ( 9942 PWs) bands (ev): -14.0210 -14.0210 -14.0210 -14.0210 -12.9222 -12.9222 -12.9222 -12.9222 -12.9201 -12.9201 -12.9200 -12.9200 -5.3684 -5.3684 -5.3684 -5.3684 -3.1916 -3.1916 -3.1914 -3.1914 -2.9922 -2.9922 -2.9921 -2.9921 -1.8604 -1.8604 -1.8604 -1.8604 -0.3347 -0.3347 -0.3340 -0.3340 -0.1711 -0.1711 -0.1696 -0.1696 -0.0096 -0.0096 -0.0087 -0.0087 0.2880 0.2880 0.2890 0.2890 0.4839 0.4839 0.4847 0.4847 4.4836 4.4836 4.4836 4.4836 6.6775 6.6775 6.6778 6.6778 8.2508 8.2508 k = 0.0690 0.0398 0.4696 ( 9934 PWs) bands (ev): -14.0193 -14.0193 -14.0193 -14.0193 -12.9242 -12.9242 -12.9242 -12.9242 -12.9208 -12.9208 -12.9207 -12.9207 -5.3650 -5.3650 -5.3650 -5.3650 -3.1894 -3.1894 -3.1891 -3.1891 -2.9897 -2.9897 -2.9894 -2.9894 -1.8585 -1.8585 -1.8585 -1.8585 -0.3400 -0.3400 -0.3383 -0.3383 -0.1792 -0.1792 -0.1760 -0.1760 -0.0065 -0.0065 -0.0045 -0.0045 0.2836 0.2836 0.2861 0.2861 0.4771 0.4771 0.4792 0.4792 4.4875 4.4875 4.4875 4.4875 6.6908 6.6908 6.6914 6.6914 8.2308 8.2308 k = 0.0862 0.0498 0.4696 ( 9914 PWs) bands (ev): -14.0171 -14.0171 -14.0171 -14.0171 -12.9269 -12.9269 -12.9268 -12.9268 -12.9216 -12.9216 -12.9216 -12.9216 -5.3607 -5.3607 -5.3606 -5.3606 -3.1868 -3.1868 -3.1863 -3.1863 -2.9862 -2.9862 -2.9857 -2.9857 -1.8561 -1.8561 -1.8561 -1.8561 -0.3472 -0.3472 -0.3439 -0.3439 -0.1895 -0.1895 -0.1836 -0.1836 -0.0032 -0.0032 0.0005 0.0005 0.2773 0.2773 0.2821 0.2821 0.4695 0.4695 0.4734 0.4734 4.4925 4.4925 4.4925 4.4925 6.7066 6.7066 6.7077 6.7077 8.2073 8.2073 k = 0.1034 0.0597 0.4696 ( 9906 PWs) bands (ev): -14.0145 -14.0145 -14.0145 -14.0145 -12.9300 -12.9300 -12.9300 -12.9300 -12.9226 -12.9226 -12.9225 -12.9225 -5.3554 -5.3554 -5.3554 -5.3554 -3.1840 -3.1840 -3.1832 -3.1832 -2.9818 -2.9818 -2.9809 -2.9809 -1.8532 -1.8532 -1.8532 -1.8532 -0.3563 -0.3563 -0.3508 -0.3508 -0.2018 -0.2018 -0.1923 -0.1923 0.0001 0.0001 0.0063 0.0063 0.2687 0.2687 0.2770 0.2770 0.4618 0.4618 0.4684 0.4684 4.4984 4.4984 4.4985 4.4985 6.7240 6.7240 6.7258 6.7258 8.1812 8.1812 k = 0.1207 0.0697 0.4696 ( 9902 PWs) bands (ev): -14.0114 -14.0114 -14.0114 -14.0114 -12.9337 -12.9337 -12.9337 -12.9337 -12.9237 -12.9237 -12.9237 -12.9237 -5.3493 -5.3493 -5.3493 -5.3493 -3.1812 -3.1812 -3.1798 -3.1798 -2.9763 -2.9763 -2.9750 -2.9750 -1.8499 -1.8499 -1.8499 -1.8499 -0.3674 -0.3674 -0.3592 -0.3592 -0.2160 -0.2160 -0.2020 -0.2020 0.0031 0.0031 0.0124 0.0124 0.2575 0.2575 0.2706 0.2706 0.4549 0.4549 0.4649 0.4649 4.5053 4.5053 4.5054 4.5054 6.7420 6.7420 6.7448 6.7448 8.1532 8.1532 k = 0.1379 0.0796 0.4696 ( 9898 PWs) bands (ev): -14.0079 -14.0079 -14.0079 -14.0079 -12.9379 -12.9379 -12.9378 -12.9378 -12.9250 -12.9250 -12.9249 -12.9249 -5.3425 -5.3425 -5.3424 -5.3424 -3.1784 -3.1784 -3.1765 -3.1765 -2.9697 -2.9697 -2.9677 -2.9677 -1.8464 -1.8464 -1.8464 -1.8464 -0.3807 -0.3807 -0.3691 -0.3691 -0.2318 -0.2318 -0.2127 -0.2127 0.0052 0.0052 0.0186 0.0186 0.2436 0.2436 0.2626 0.2626 0.4498 0.4498 0.4637 0.4637 4.5130 4.5130 4.5131 4.5131 6.7595 6.7595 6.7635 6.7635 8.1240 8.1240 k = 0.1552 0.0896 0.4696 ( 9872 PWs) bands (ev): -14.0041 -14.0041 -14.0041 -14.0041 -12.9425 -12.9425 -12.9424 -12.9424 -12.9263 -12.9263 -12.9263 -12.9263 -5.3349 -5.3349 -5.3348 -5.3348 -3.1757 -3.1757 -3.1731 -3.1731 -2.9618 -2.9618 -2.9592 -2.9592 -1.8426 -1.8426 -1.8426 -1.8426 -0.3959 -0.3959 -0.3806 -0.3806 -0.2489 -0.2489 -0.2241 -0.2241 0.0061 0.0061 0.0246 0.0246 0.2272 0.2272 0.2529 0.2529 0.4475 0.4475 0.4653 0.4653 4.5215 4.5215 4.5216 4.5216 6.7754 6.7754 6.7809 6.7809 8.0942 8.0942 k = 0.1724 0.0995 0.4696 ( 9882 PWs) bands (ev): -13.9999 -13.9999 -13.9999 -13.9999 -12.9475 -12.9475 -12.9474 -12.9474 -12.9278 -12.9278 -12.9277 -12.9277 -5.3266 -5.3266 -5.3265 -5.3265 -3.1732 -3.1732 -3.1700 -3.1700 -2.9528 -2.9528 -2.9495 -2.9495 -1.8386 -1.8386 -1.8386 -1.8386 -0.4131 -0.4131 -0.3940 -0.3940 -0.2669 -0.2669 -0.2362 -0.2362 0.0054 0.0054 0.0299 0.0299 0.2088 0.2088 0.2419 0.2419 0.4485 0.4485 0.4697 0.4697 4.5306 4.5306 4.5307 4.5307 6.7887 6.7887 6.7959 6.7959 8.0640 8.0640 k = 0.1897 0.1095 0.4696 ( 9874 PWs) bands (ev): -13.9955 -13.9955 -13.9955 -13.9955 -12.9528 -12.9528 -12.9528 -12.9528 -12.9293 -12.9293 -12.9293 -12.9293 -5.3178 -5.3178 -5.3176 -5.3176 -3.1710 -3.1710 -3.1670 -3.1670 -2.9426 -2.9426 -2.9386 -2.9386 -1.8346 -1.8346 -1.8345 -1.8345 -0.4319 -0.4319 -0.4092 -0.4092 -0.2853 -0.2853 -0.2490 -0.2490 0.0026 0.0026 0.0343 0.0343 0.1891 0.1891 0.2298 0.2298 0.4530 0.4530 0.4771 0.4771 4.5403 4.5403 4.5404 4.5404 6.7988 6.7988 6.8077 6.8077 8.0337 8.0337 k = 0.2069 0.1195 0.4696 ( 9872 PWs) bands (ev): -13.9908 -13.9908 -13.9908 -13.9908 -12.9584 -12.9584 -12.9584 -12.9584 -12.9310 -12.9310 -12.9309 -12.9309 -5.3085 -5.3085 -5.3083 -5.3083 -3.1689 -3.1689 -3.1643 -3.1643 -2.9314 -2.9314 -2.9267 -2.9267 -1.8305 -1.8305 -1.8305 -1.8305 -0.4523 -0.4523 -0.4264 -0.4264 -0.3038 -0.3038 -0.2623 -0.2623 -0.0025 -0.0025 0.0370 0.0370 0.1690 0.1690 0.2174 0.2174 0.4611 0.4611 0.4872 0.4872 4.5504 4.5504 4.5506 4.5506 6.8049 6.8049 6.8157 6.8157 8.0033 8.0033 k = 0.2241 0.1294 0.4696 ( 9870 PWs) bands (ev): -13.9859 -13.9859 -13.9859 -13.9859 -12.9643 -12.9643 -12.9642 -12.9642 -12.9326 -12.9326 -12.9326 -12.9326 -5.2988 -5.2988 -5.2986 -5.2986 -3.1670 -3.1670 -3.1617 -3.1617 -2.9194 -2.9194 -2.9140 -2.9140 -1.8265 -1.8265 -1.8265 -1.8265 -0.4739 -0.4739 -0.4455 -0.4455 -0.3218 -0.3218 -0.2761 -0.2761 -0.0102 -0.0102 0.0372 0.0372 0.1498 0.1498 0.2050 0.2050 0.4724 0.4724 0.4997 0.4997 4.5608 4.5608 4.5611 4.5611 6.8070 6.8070 6.8195 6.8195 7.9729 7.9729 k = 0.2414 0.1394 0.4696 ( 9874 PWs) bands (ev): -13.9809 -13.9809 -13.9809 -13.9809 -12.9703 -12.9703 -12.9703 -12.9703 -12.9343 -12.9343 -12.9343 -12.9343 -5.2888 -5.2888 -5.2885 -5.2885 -3.1651 -3.1651 -3.1592 -3.1592 -2.9067 -2.9067 -2.9007 -2.9007 -1.8227 -1.8227 -1.8226 -1.8226 -0.4964 -0.4964 -0.4663 -0.4663 -0.3390 -0.3390 -0.2901 -0.2901 -0.0203 -0.0203 0.0337 0.0337 0.1329 0.1329 0.1933 0.1933 0.4866 0.4866 0.5143 0.5143 4.5714 4.5714 4.5717 4.5717 6.8049 6.8049 6.8191 6.8191 7.9424 7.9424 k = 0.2586 0.1493 0.4696 ( 9870 PWs) bands (ev): -13.9757 -13.9757 -13.9757 -13.9757 -12.9765 -12.9765 -12.9764 -12.9764 -12.9360 -12.9360 -12.9359 -12.9359 -5.2786 -5.2786 -5.2784 -5.2784 -3.1633 -3.1633 -3.1569 -3.1569 -2.8936 -2.8936 -2.8870 -2.8870 -1.8190 -1.8190 -1.8190 -1.8190 -0.5193 -0.5193 -0.4886 -0.4886 -0.3553 -0.3553 -0.3042 -0.3042 -0.0327 -0.0327 0.0253 0.0253 0.1200 0.1200 0.1826 0.1826 0.5032 0.5032 0.5306 0.5306 4.5821 4.5821 4.5825 4.5825 6.7990 6.7990 6.8147 6.8147 7.9120 7.9120 k = 0.2759 0.1593 0.4696 ( 9866 PWs) bands (ev): -13.9705 -13.9705 -13.9705 -13.9705 -12.9826 -12.9826 -12.9826 -12.9826 -12.9377 -12.9377 -12.9376 -12.9376 -5.2684 -5.2684 -5.2681 -5.2681 -3.1613 -3.1613 -3.1546 -3.1546 -2.8803 -2.8803 -2.8733 -2.8733 -1.8156 -1.8156 -1.8156 -1.8156 -0.5424 -0.5424 -0.5117 -0.5117 -0.3704 -0.3704 -0.3183 -0.3183 -0.0471 -0.0471 0.0119 0.0119 0.1115 0.1115 0.1729 0.1729 0.5215 0.5215 0.5483 0.5483 4.5928 4.5928 4.5932 4.5932 6.7898 6.7898 6.8066 6.8066 7.8818 7.8818 k = 0.2931 0.1692 0.4696 ( 9870 PWs) bands (ev): -13.9654 -13.9654 -13.9654 -13.9654 -12.9888 -12.9888 -12.9887 -12.9887 -12.9393 -12.9393 -12.9393 -12.9393 -5.2583 -5.2583 -5.2580 -5.2580 -3.1593 -3.1593 -3.1522 -3.1522 -2.8671 -2.8671 -2.8598 -2.8598 -1.8125 -1.8125 -1.8125 -1.8125 -0.5652 -0.5652 -0.5354 -0.5354 -0.3843 -0.3843 -0.3322 -0.3322 -0.0628 -0.0628 -0.0055 -0.0055 0.1068 0.1068 0.1643 0.1643 0.5412 0.5412 0.5668 0.5668 4.6033 4.6033 4.6037 4.6037 6.7779 6.7779 6.7955 6.7955 7.8519 7.8519 k = 0.3103 0.1792 0.4696 ( 9866 PWs) bands (ev): -13.9603 -13.9603 -13.9603 -13.9603 -12.9948 -12.9948 -12.9947 -12.9947 -12.9409 -12.9409 -12.9409 -12.9409 -5.2483 -5.2483 -5.2480 -5.2480 -3.1571 -3.1571 -3.1499 -3.1499 -2.8541 -2.8541 -2.8467 -2.8467 -1.8098 -1.8098 -1.8097 -1.8097 -0.5874 -0.5874 -0.5589 -0.5589 -0.3970 -0.3970 -0.3457 -0.3457 -0.0794 -0.0794 -0.0253 -0.0253 0.1044 0.1044 0.1567 0.1567 0.5617 0.5617 0.5858 0.5858 4.6134 4.6134 4.6139 4.6139 6.7639 6.7639 6.7820 6.7820 7.8227 7.8227 k = 0.3276 0.1891 0.4696 ( 9862 PWs) bands (ev): -13.9554 -13.9554 -13.9554 -13.9554 -13.0006 -13.0006 -13.0006 -13.0006 -12.9424 -12.9424 -12.9424 -12.9424 -5.2387 -5.2387 -5.2384 -5.2384 -3.1547 -3.1547 -3.1475 -3.1475 -2.8418 -2.8418 -2.8342 -2.8342 -1.8073 -1.8073 -1.8073 -1.8073 -0.6085 -0.6085 -0.5818 -0.5818 -0.4084 -0.4084 -0.3588 -0.3588 -0.0963 -0.0963 -0.0461 -0.0461 0.1034 0.1034 0.1500 0.1500 0.5824 0.5824 0.6049 0.6049 4.6232 4.6232 4.6237 4.6237 6.7486 6.7486 6.7667 6.7667 7.7945 7.7945 k = 0.3448 0.1991 0.4696 ( 9868 PWs) bands (ev): -13.9507 -13.9507 -13.9507 -13.9507 -13.0062 -13.0062 -13.0061 -13.0061 -12.9439 -12.9439 -12.9438 -12.9438 -5.2295 -5.2295 -5.2292 -5.2292 -3.1521 -3.1521 -3.1450 -3.1450 -2.8301 -2.8301 -2.8227 -2.8227 -1.8052 -1.8052 -1.8052 -1.8052 -0.6283 -0.6283 -0.6037 -0.6037 -0.4185 -0.4185 -0.3713 -0.3713 -0.1130 -0.1130 -0.0669 -0.0669 0.1031 0.1031 0.1440 0.1440 0.6028 0.6028 0.6235 0.6235 4.6324 4.6324 4.6329 4.6329 6.7327 6.7327 6.7504 6.7504 7.7675 7.7675 k = 0.3621 0.2090 0.4696 ( 9864 PWs) bands (ev): -13.9463 -13.9463 -13.9463 -13.9463 -13.0114 -13.0114 -13.0113 -13.0113 -12.9452 -12.9452 -12.9452 -12.9452 -5.2209 -5.2209 -5.2206 -5.2206 -3.1494 -3.1494 -3.1426 -3.1426 -2.8193 -2.8193 -2.8122 -2.8122 -1.8035 -1.8035 -1.8034 -1.8034 -0.6465 -0.6465 -0.6242 -0.6242 -0.4272 -0.4272 -0.3831 -0.3831 -0.1290 -0.1290 -0.0873 -0.0873 0.1033 0.1033 0.1387 0.1387 0.6226 0.6226 0.6412 0.6412 4.6410 4.6410 4.6415 4.6415 6.7168 6.7168 6.7338 6.7338 7.7422 7.7422 k = 0.3793 0.2190 0.4696 ( 9872 PWs) bands (ev): -13.9423 -13.9423 -13.9423 -13.9423 -13.0162 -13.0162 -13.0161 -13.0161 -12.9464 -12.9464 -12.9464 -12.9464 -5.2130 -5.2130 -5.2127 -5.2127 -3.1466 -3.1466 -3.1402 -3.1402 -2.8096 -2.8096 -2.8028 -2.8028 -1.8020 -1.8020 -1.8020 -1.8020 -0.6629 -0.6629 -0.6431 -0.6431 -0.4345 -0.4345 -0.3941 -0.3941 -0.1439 -0.1439 -0.1066 -0.1066 0.1037 0.1037 0.1339 0.1339 0.6413 0.6413 0.6578 0.6578 4.6488 4.6488 4.6492 4.6492 6.7015 6.7015 6.7173 6.7173 7.7190 7.7190 k = 0.3966 0.2289 0.4696 ( 9866 PWs) bands (ev): -13.9386 -13.9386 -13.9386 -13.9386 -13.0205 -13.0205 -13.0205 -13.0205 -12.9475 -12.9475 -12.9474 -12.9474 -5.2059 -5.2059 -5.2056 -5.2056 -3.1438 -3.1438 -3.1380 -3.1380 -2.8009 -2.8009 -2.7948 -2.7948 -1.8008 -1.8008 -1.8008 -1.8008 -0.6771 -0.6771 -0.6600 -0.6600 -0.4403 -0.4403 -0.4042 -0.4042 -0.1573 -0.1573 -0.1246 -0.1246 0.1043 0.1043 0.1296 0.1296 0.6585 0.6585 0.6728 0.6728 4.6557 4.6557 4.6562 4.6562 6.6874 6.6874 6.7017 6.7017 7.6980 7.6980 k = 0.4138 0.2389 0.4696 ( 9868 PWs) bands (ev): -13.9354 -13.9354 -13.9354 -13.9354 -13.0243 -13.0243 -13.0242 -13.0242 -12.9484 -12.9484 -12.9484 -12.9484 -5.1996 -5.1996 -5.1994 -5.1994 -3.1411 -3.1411 -3.1360 -3.1360 -2.7935 -2.7935 -2.7881 -2.7881 -1.7998 -1.7998 -1.7998 -1.7998 -0.6892 -0.6892 -0.6747 -0.6747 -0.4447 -0.4447 -0.4134 -0.4134 -0.1688 -0.1688 -0.1409 -0.1409 0.1051 0.1051 0.1257 0.1257 0.6738 0.6738 0.6859 0.6859 4.6618 4.6618 4.6622 4.6622 6.6749 6.6749 6.6873 6.6873 7.6797 7.6797 k = 0.4310 0.2489 0.4696 ( 9868 PWs) bands (ev): -13.9327 -13.9327 -13.9327 -13.9327 -13.0274 -13.0274 -13.0274 -13.0274 -12.9492 -12.9492 -12.9492 -12.9492 -5.1944 -5.1944 -5.1942 -5.1942 -3.1386 -3.1386 -3.1343 -3.1343 -2.7873 -2.7873 -2.7827 -2.7827 -1.7990 -1.7990 -1.7990 -1.7990 -0.6989 -0.6989 -0.6873 -0.6873 -0.4475 -0.4475 -0.4216 -0.4216 -0.1780 -0.1780 -0.1553 -0.1553 0.1060 0.1060 0.1223 0.1223 0.6870 0.6870 0.6967 0.6967 4.6668 4.6668 4.6672 4.6672 6.6644 6.6644 6.6747 6.6747 7.6643 7.6643 k = 0.4483 0.2588 0.4696 ( 9858 PWs) bands (ev): -13.9306 -13.9306 -13.9306 -13.9306 -13.0300 -13.0300 -13.0299 -13.0299 -12.9498 -12.9498 -12.9498 -12.9498 -5.1902 -5.1902 -5.1901 -5.1901 -3.1364 -3.1364 -3.1331 -3.1331 -2.7823 -2.7823 -2.7788 -2.7788 -1.7985 -1.7985 -1.7985 -1.7985 -0.7062 -0.7062 -0.6974 -0.6974 -0.4488 -0.4488 -0.4289 -0.4289 -0.1848 -0.1848 -0.1674 -0.1674 0.1071 0.1071 0.1192 0.1192 0.6979 0.6979 0.7052 0.7052 4.6708 4.6708 4.6711 4.6711 6.6562 6.6562 6.6642 6.6642 7.6519 7.6519 k = 0.4655 0.2688 0.4696 ( 9854 PWs) bands (ev): -13.9290 -13.9290 -13.9290 -13.9290 -13.0318 -13.0318 -13.0318 -13.0318 -12.9502 -12.9502 -12.9502 -12.9502 -5.1872 -5.1872 -5.1871 -5.1871 -3.1345 -3.1345 -3.1323 -3.1323 -2.7786 -2.7786 -2.7762 -2.7762 -1.7981 -1.7981 -1.7981 -1.7981 -0.7110 -0.7110 -0.7051 -0.7051 -0.4486 -0.4486 -0.4351 -0.4351 -0.1889 -0.1889 -0.1772 -0.1772 0.1085 0.1085 0.1164 0.1164 0.7061 0.7061 0.7110 0.7110 4.6737 4.6737 4.6739 4.6739 6.6506 6.6506 6.6560 6.6560 7.6429 7.6431 k = 0.4828 0.2787 0.4696 ( 9850 PWs) bands (ev): -13.9281 -13.9281 -13.9281 -13.9281 -13.0329 -13.0329 -13.0329 -13.0329 -12.9505 -12.9505 -12.9505 -12.9505 -5.1854 -5.1854 -5.1853 -5.1853 -3.1332 -3.1332 -3.1320 -3.1320 -2.7761 -2.7761 -2.7749 -2.7749 -1.7978 -1.7978 -1.7978 -1.7978 -0.7133 -0.7133 -0.7104 -0.7104 -0.4471 -0.4471 -0.4403 -0.4403 -0.1903 -0.1903 -0.1843 -0.1843 0.1101 0.1101 0.1140 0.1140 0.7116 0.7116 0.7141 0.7141 4.6755 4.6755 4.6756 4.6756 6.6477 6.6477 6.6505 6.6505 7.6376 7.6377 k = 0.5000 0.2887 0.4696 ( 9872 PWs) bands (ev): -13.9278 -13.9278 -13.9278 -13.9278 -13.0333 -13.0333 -13.0333 -13.0333 -12.9506 -12.9506 -12.9506 -12.9506 -5.1847 -5.1847 -5.1847 -5.1847 -3.1323 -3.1323 -3.1323 -3.1323 -2.7748 -2.7748 -2.7748 -2.7748 -1.7978 -1.7978 -1.7978 -1.7978 -0.7131 -0.7131 -0.7131 -0.7131 -0.4443 -0.4443 -0.4443 -0.4443 -0.1887 -0.1887 -0.1887 -0.1887 0.1119 0.1119 0.1119 0.1119 0.7143 0.7143 0.7143 0.7143 4.6761 4.6761 4.6761 4.6761 6.6477 6.6477 6.6477 6.6477 7.6358 7.6358 k = 0.5000 0.2887 0.4696 ( 9872 PWs) bands (ev): -13.9278 -13.9278 -13.9278 -13.9278 -13.0333 -13.0333 -13.0333 -13.0333 -12.9506 -12.9506 -12.9506 -12.9506 -5.1847 -5.1847 -5.1847 -5.1847 -3.1323 -3.1323 -3.1323 -3.1323 -2.7748 -2.7748 -2.7748 -2.7748 -1.7978 -1.7978 -1.7978 -1.7978 -0.7131 -0.7131 -0.7131 -0.7131 -0.4443 -0.4443 -0.4443 -0.4443 -0.1887 -0.1887 -0.1887 -0.1887 0.1119 0.1119 0.1119 0.1119 0.7143 0.7143 0.7143 0.7143 4.6761 4.6761 4.6761 4.6761 6.6477 6.6477 6.6477 6.6477 7.6358 7.6358 k = 0.4902 0.3057 0.4696 ( 9852 PWs) bands (ev): -13.9277 -13.9277 -13.9277 -13.9277 -13.0332 -13.0332 -13.0332 -13.0332 -12.9508 -12.9508 -12.9508 -12.9508 -5.1846 -5.1846 -5.1842 -5.1842 -3.1344 -3.1344 -3.1296 -3.1296 -2.7777 -2.7777 -2.7735 -2.7735 -1.7973 -1.7973 -1.7973 -1.7973 -0.7180 -0.7180 -0.7087 -0.7087 -0.4492 -0.4492 -0.4388 -0.4388 -0.1905 -0.1905 -0.1873 -0.1873 0.1089 0.1089 0.1134 0.1134 0.7146 0.7146 0.7150 0.7150 4.6764 4.6764 4.6765 4.6765 6.6440 6.6440 6.6454 6.6454 7.6392 7.6393 k = 0.4804 0.3226 0.4696 ( 9844 PWs) bands (ev): -13.9274 -13.9274 -13.9274 -13.9274 -13.0330 -13.0330 -13.0329 -13.0329 -12.9515 -12.9515 -12.9514 -12.9514 -5.1837 -5.1837 -5.1831 -5.1831 -3.1359 -3.1359 -3.1263 -3.1263 -2.7822 -2.7822 -2.7736 -2.7736 -1.7960 -1.7960 -1.7960 -1.7960 -0.7232 -0.7232 -0.7048 -0.7048 -0.4534 -0.4534 -0.4326 -0.4326 -0.1927 -0.1927 -0.1863 -0.1863 0.1046 0.1046 0.1136 0.1136 0.7160 0.7160 0.7169 0.7169 4.6775 4.6775 4.6776 4.6776 6.6346 6.6346 6.6374 6.6374 7.6494 7.6494 k = 0.4706 0.3396 0.4696 ( 9844 PWs) bands (ev): -13.9269 -13.9269 -13.9269 -13.9269 -13.0327 -13.0327 -13.0326 -13.0326 -12.9526 -12.9526 -12.9524 -12.9524 -5.1823 -5.1823 -5.1813 -5.1813 -3.1368 -3.1368 -3.1224 -3.1224 -2.7882 -2.7882 -2.7752 -2.7752 -1.7939 -1.7939 -1.7939 -1.7939 -0.7288 -0.7288 -0.7014 -0.7014 -0.4569 -0.4569 -0.4258 -0.4258 -0.1952 -0.1952 -0.1857 -0.1857 0.0987 0.0987 0.1124 0.1124 0.7185 0.7185 0.7198 0.7198 4.6792 4.6792 4.6793 4.6793 6.6201 6.6201 6.6242 6.6242 7.6658 7.6658 k = 0.4608 0.3566 0.4696 ( 9852 PWs) bands (ev): -13.9263 -13.9263 -13.9263 -13.9263 -13.0323 -13.0323 -13.0321 -13.0321 -12.9541 -12.9541 -12.9538 -12.9538 -5.1802 -5.1802 -5.1790 -5.1790 -3.1371 -3.1371 -3.1178 -3.1178 -2.7956 -2.7956 -2.7781 -2.7781 -1.7911 -1.7911 -1.7911 -1.7911 -0.7346 -0.7346 -0.6986 -0.6986 -0.4597 -0.4597 -0.4184 -0.4184 -0.1982 -0.1982 -0.1856 -0.1856 0.0916 0.0916 0.1101 0.1101 0.7220 0.7220 0.7236 0.7236 4.6815 4.6815 4.6816 4.6816 6.6014 6.6014 6.6067 6.6067 7.6876 7.6876 k = 0.4510 0.3736 0.4696 ( 9852 PWs) bands (ev): -13.9255 -13.9255 -13.9255 -13.9255 -13.0317 -13.0317 -13.0314 -13.0314 -12.9559 -12.9559 -12.9555 -12.9555 -5.1777 -5.1777 -5.1762 -5.1762 -3.1370 -3.1370 -3.1125 -3.1125 -2.8044 -2.8044 -2.7822 -2.7822 -1.7876 -1.7876 -1.7876 -1.7876 -0.7406 -0.7406 -0.6964 -0.6964 -0.4618 -0.4618 -0.4105 -0.4105 -0.2016 -0.2016 -0.1859 -0.1859 0.0832 0.0832 0.1067 0.1067 0.7265 0.7265 0.7283 0.7283 4.6843 4.6843 4.6845 4.6845 6.5797 6.5797 6.5860 6.5860 7.7138 7.7138 k = 0.4412 0.3906 0.4696 ( 9850 PWs) bands (ev): -13.9246 -13.9246 -13.9246 -13.9246 -13.0311 -13.0311 -13.0307 -13.0307 -12.9580 -12.9580 -12.9576 -12.9576 -5.1747 -5.1747 -5.1729 -5.1729 -3.1362 -3.1362 -3.1065 -3.1065 -2.8144 -2.8144 -2.7873 -2.7873 -1.7836 -1.7836 -1.7835 -1.7835 -0.7468 -0.7468 -0.6948 -0.6948 -0.4632 -0.4632 -0.4020 -0.4020 -0.2053 -0.2053 -0.1868 -0.1868 0.0738 0.0738 0.1025 0.1025 0.7317 0.7317 0.7338 0.7338 4.6876 4.6876 4.6879 4.6879 6.5559 6.5559 6.5632 6.5632 7.7433 7.7434 k = 0.4314 0.4075 0.4696 ( 9868 PWs) bands (ev): -13.9236 -13.9236 -13.9236 -13.9236 -13.0303 -13.0303 -13.0299 -13.0299 -12.9604 -12.9604 -12.9599 -12.9599 -5.1714 -5.1714 -5.1693 -5.1693 -3.1350 -3.1350 -3.0997 -3.0997 -2.8255 -2.8255 -2.7933 -2.7933 -1.7791 -1.7791 -1.7791 -1.7791 -0.7530 -0.7530 -0.6938 -0.6938 -0.4639 -0.4639 -0.3930 -0.3930 -0.2095 -0.2095 -0.1884 -0.1884 0.0636 0.0636 0.0977 0.0977 0.7375 0.7375 0.7398 0.7398 4.6913 4.6913 4.6916 4.6916 6.5312 6.5312 6.5394 6.5394 7.7748 7.7748 k = 0.4216 0.4245 0.4696 ( 9864 PWs) bands (ev): -13.9225 -13.9225 -13.9225 -13.9225 -13.0295 -13.0295 -13.0290 -13.0290 -12.9629 -12.9629 -12.9623 -12.9623 -5.1678 -5.1678 -5.1655 -5.1655 -3.1333 -3.1333 -3.0921 -3.0921 -2.8376 -2.8376 -2.7999 -2.7999 -1.7744 -1.7744 -1.7744 -1.7744 -0.7591 -0.7591 -0.6934 -0.6934 -0.4640 -0.4640 -0.3834 -0.3834 -0.2141 -0.2141 -0.1908 -0.1908 0.0528 0.0528 0.0924 0.0924 0.7438 0.7438 0.7462 0.7462 4.6951 4.6951 4.6955 4.6955 6.5065 6.5065 6.5154 6.5154 7.8075 7.8075 k = 0.4118 0.4415 0.4696 ( 9864 PWs) bands (ev): -13.9214 -13.9214 -13.9213 -13.9213 -13.0287 -13.0287 -13.0281 -13.0281 -12.9656 -12.9656 -12.9649 -12.9649 -5.1642 -5.1642 -5.1616 -5.1616 -3.1312 -3.1312 -3.0837 -3.0837 -2.8505 -2.8505 -2.8068 -2.8068 -1.7697 -1.7697 -1.7696 -1.7696 -0.7651 -0.7651 -0.6934 -0.6934 -0.4635 -0.4635 -0.3734 -0.3734 -0.2190 -0.2190 -0.1942 -0.1942 0.0419 0.0419 0.0869 0.0869 0.7504 0.7504 0.7529 0.7529 4.6991 4.6991 4.6995 4.6995 6.4825 6.4825 6.4921 6.4921 7.8405 7.8405 k = 0.4020 0.4585 0.4696 ( 9860 PWs) bands (ev): -13.9202 -13.9202 -13.9202 -13.9202 -13.0278 -13.0278 -13.0271 -13.0271 -12.9683 -12.9683 -12.9675 -12.9675 -5.1605 -5.1605 -5.1577 -5.1577 -3.1288 -3.1288 -3.0746 -3.0746 -2.8639 -2.8639 -2.8140 -2.8140 -1.7649 -1.7649 -1.7649 -1.7649 -0.7709 -0.7709 -0.6939 -0.6939 -0.4626 -0.4626 -0.3629 -0.3629 -0.2242 -0.2242 -0.1987 -0.1987 0.0312 0.0312 0.0815 0.0815 0.7570 0.7570 0.7596 0.7596 4.7031 4.7031 4.7035 4.7035 6.4600 6.4600 6.4701 6.4701 7.8729 7.8729 k = 0.3922 0.4755 0.4696 ( 9852 PWs) bands (ev): -13.9191 -13.9191 -13.9190 -13.9190 -13.0270 -13.0270 -13.0262 -13.0262 -12.9710 -12.9710 -12.9701 -12.9701 -5.1569 -5.1569 -5.1539 -5.1539 -3.1261 -3.1261 -3.0648 -3.0648 -2.8778 -2.8778 -2.8209 -2.8209 -1.7604 -1.7604 -1.7603 -1.7603 -0.7764 -0.7764 -0.6948 -0.6948 -0.4612 -0.4612 -0.3520 -0.3520 -0.2295 -0.2295 -0.2045 -0.2045 0.0212 0.0212 0.0763 0.0763 0.7635 0.7635 0.7661 0.7661 4.7069 4.7069 4.7073 4.7073 6.4396 6.4396 6.4502 6.4502 7.9039 7.9039 k = 0.3824 0.4924 0.4696 ( 9844 PWs) bands (ev): -13.9180 -13.9180 -13.9179 -13.9179 -13.0262 -13.0262 -13.0254 -13.0254 -12.9734 -12.9734 -12.9724 -12.9724 -5.1536 -5.1536 -5.1504 -5.1504 -3.1234 -3.1234 -3.0543 -3.0543 -2.8917 -2.8917 -2.8275 -2.8275 -1.7563 -1.7563 -1.7562 -1.7562 -0.7813 -0.7813 -0.6958 -0.6958 -0.4597 -0.4597 -0.3406 -0.3406 -0.2348 -0.2348 -0.2117 -0.2117 0.0122 0.0122 0.0716 0.0716 0.7696 0.7696 0.7722 0.7722 4.7104 4.7104 4.7108 4.7108 6.4217 6.4217 6.4326 6.4326 7.9323 7.9323 k = 0.3725 0.5094 0.4696 ( 9842 PWs) bands (ev): -13.9170 -13.9170 -13.9170 -13.9170 -13.0256 -13.0256 -13.0246 -13.0246 -12.9756 -12.9756 -12.9746 -12.9746 -5.1507 -5.1507 -5.1474 -5.1474 -3.1207 -3.1207 -3.0436 -3.0436 -2.9055 -2.9055 -2.8333 -2.8333 -1.7526 -1.7526 -1.7526 -1.7526 -0.7857 -0.7857 -0.6970 -0.6970 -0.4581 -0.4581 -0.3289 -0.3289 -0.2399 -0.2399 -0.2204 -0.2204 0.0046 0.0046 0.0675 0.0675 0.7751 0.7751 0.7777 0.7777 4.7135 4.7135 4.7140 4.7140 6.4066 6.4066 6.4179 6.4179 7.9572 7.9572 k = 0.3627 0.5264 0.4696 ( 9840 PWs) bands (ev): -13.9162 -13.9162 -13.9161 -13.9161 -13.0251 -13.0251 -13.0241 -13.0241 -12.9775 -12.9775 -12.9763 -12.9763 -5.1482 -5.1482 -5.1448 -5.1448 -3.1184 -3.1184 -3.0329 -3.0329 -2.9185 -2.9185 -2.8382 -2.8382 -1.7496 -1.7496 -1.7496 -1.7496 -0.7893 -0.7893 -0.6982 -0.6982 -0.4567 -0.4567 -0.3170 -0.3170 -0.2444 -0.2444 -0.2304 -0.2304 -0.0014 -0.0014 0.0643 0.0643 0.7797 0.7797 0.7823 0.7823 4.7161 4.7161 4.7165 4.7165 6.3946 6.3946 6.4061 6.4061 7.9772 7.9772 k = 0.3529 0.5434 0.4696 ( 9840 PWs) bands (ev): -13.9156 -13.9156 -13.9155 -13.9155 -13.0247 -13.0247 -13.0237 -13.0237 -12.9788 -12.9788 -12.9776 -12.9776 -5.1464 -5.1464 -5.1429 -5.1429 -3.1165 -3.1165 -3.0230 -3.0230 -2.9299 -2.9299 -2.8418 -2.8418 -1.7474 -1.7474 -1.7473 -1.7473 -0.7921 -0.7921 -0.6992 -0.6992 -0.4555 -0.4555 -0.3051 -0.3051 -0.2480 -0.2480 -0.2413 -0.2413 -0.0057 -0.0057 0.0619 0.0619 0.7833 0.7833 0.7858 0.7858 4.7180 4.7180 4.7185 4.7185 6.3859 6.3859 6.3976 6.3976 7.9914 7.9914 k = 0.3431 0.5604 0.4696 ( 9844 PWs) bands (ev): -13.9152 -13.9152 -13.9151 -13.9151 -13.0246 -13.0246 -13.0235 -13.0235 -12.9796 -12.9796 -12.9784 -12.9784 -5.1452 -5.1452 -5.1416 -5.1416 -3.1152 -3.1152 -3.0155 -3.0155 -2.9383 -2.9383 -2.8440 -2.8440 -1.7461 -1.7461 -1.7460 -1.7460 -0.7939 -0.7939 -0.6999 -0.6999 -0.4548 -0.4548 -0.2945 -0.2945 -0.2516 -0.2516 -0.2504 -0.2504 -0.0081 -0.0081 0.0605 0.0605 0.7855 0.7855 0.7881 0.7881 4.7192 4.7192 4.7197 4.7197 6.3806 6.3806 6.3925 6.3925 7.9993 7.9993 k = 0.3333 0.5774 0.4696 ( 9828 PWs) bands (ev): -13.9150 -13.9150 -13.9149 -13.9149 -13.0245 -13.0245 -13.0234 -13.0234 -12.9799 -12.9799 -12.9786 -12.9786 -5.1448 -5.1448 -5.1412 -5.1412 -3.1148 -3.1148 -3.0126 -3.0126 -2.9416 -2.9416 -2.8448 -2.8448 -1.7456 -1.7456 -1.7455 -1.7455 -0.7945 -0.7945 -0.7002 -0.7002 -0.4545 -0.4545 -0.2892 -0.2892 -0.2568 -0.2568 -0.2513 -0.2513 -0.0089 -0.0089 0.0600 0.0600 0.7863 0.7863 0.7889 0.7889 4.7197 4.7197 4.7201 4.7201 6.3789 6.3789 6.3908 6.3908 8.0017 8.0017 k = 0.3333 0.5774 0.4696 ( 9828 PWs) bands (ev): -13.9150 -13.9150 -13.9149 -13.9149 -13.0245 -13.0245 -13.0234 -13.0234 -12.9799 -12.9799 -12.9786 -12.9786 -5.1448 -5.1448 -5.1412 -5.1412 -3.1148 -3.1148 -3.0126 -3.0126 -2.9416 -2.9416 -2.8448 -2.8448 -1.7456 -1.7456 -1.7455 -1.7455 -0.7945 -0.7945 -0.7002 -0.7002 -0.4545 -0.4545 -0.2892 -0.2892 -0.2568 -0.2568 -0.2513 -0.2513 -0.0089 -0.0089 0.0600 0.0600 0.7863 0.7863 0.7889 0.7889 4.7197 4.7197 4.7201 4.7201 6.3789 6.3789 6.3908 6.3908 8.0017 8.0017 k = 0.3232 0.5599 0.4696 ( 9850 PWs) bands (ev): -13.9152 -13.9152 -13.9151 -13.9151 -13.0246 -13.0246 -13.0234 -13.0234 -12.9796 -12.9796 -12.9784 -12.9784 -5.1452 -5.1452 -5.1417 -5.1417 -3.1153 -3.1153 -3.0157 -3.0157 -2.9382 -2.9382 -2.8440 -2.8440 -1.7461 -1.7461 -1.7460 -1.7460 -0.7938 -0.7938 -0.6999 -0.6999 -0.4548 -0.4548 -0.2950 -0.2950 -0.2509 -0.2509 -0.2503 -0.2503 -0.0081 -0.0081 0.0605 0.0605 0.7854 0.7854 0.7880 0.7880 4.7192 4.7192 4.7197 4.7197 6.3807 6.3807 6.3926 6.3926 7.9999 7.9999 k = 0.3131 0.5424 0.4696 ( 9842 PWs) bands (ev): -13.9157 -13.9157 -13.9156 -13.9156 -13.0246 -13.0246 -13.0235 -13.0235 -12.9788 -12.9788 -12.9776 -12.9776 -5.1466 -5.1466 -5.1431 -5.1431 -3.1167 -3.1167 -3.0236 -3.0236 -2.9297 -2.9297 -2.8418 -2.8418 -1.7476 -1.7476 -1.7475 -1.7475 -0.7916 -0.7916 -0.6988 -0.6988 -0.4553 -0.4553 -0.3068 -0.3068 -0.2473 -0.2473 -0.2384 -0.2384 -0.0059 -0.0059 0.0619 0.0619 0.7826 0.7826 0.7852 0.7852 4.7178 4.7178 4.7183 4.7183 6.3863 6.3863 6.3980 6.3980 7.9961 7.9961 k = 0.3030 0.5249 0.4696 ( 9850 PWs) bands (ev): -13.9166 -13.9166 -13.9165 -13.9165 -13.0244 -13.0244 -13.0234 -13.0234 -12.9775 -12.9775 -12.9764 -12.9764 -5.1490 -5.1490 -5.1456 -5.1456 -3.1190 -3.1190 -3.0339 -3.0339 -2.9184 -2.9184 -2.8385 -2.8385 -1.7499 -1.7499 -1.7499 -1.7499 -0.7878 -0.7878 -0.6969 -0.6969 -0.4559 -0.4559 -0.3199 -0.3199 -0.2422 -0.2422 -0.2238 -0.2238 -0.0024 -0.0024 0.0642 0.0642 0.7778 0.7778 0.7805 0.7805 4.7154 4.7154 4.7158 4.7158 6.3954 6.3954 6.4069 6.4069 7.9924 7.9924 k = 0.2929 0.5074 0.4696 ( 9850 PWs) bands (ev): -13.9179 -13.9179 -13.9179 -13.9179 -13.0241 -13.0241 -13.0231 -13.0231 -12.9759 -12.9759 -12.9748 -12.9748 -5.1523 -5.1523 -5.1490 -5.1490 -3.1221 -3.1221 -3.0451 -3.0451 -2.9063 -2.9063 -2.8343 -2.8343 -1.7531 -1.7531 -1.7531 -1.7531 -0.7822 -0.7822 -0.6939 -0.6939 -0.4562 -0.4562 -0.3327 -0.3327 -0.2351 -0.2351 -0.2081 -0.2081 0.0022 0.0022 0.0673 0.0673 0.7709 0.7709 0.7737 0.7737 4.7120 4.7120 4.7124 4.7124 6.4080 6.4080 6.4192 6.4192 7.9904 7.9904 k = 0.2828 0.4899 0.4696 ( 9846 PWs) bands (ev): -13.9197 -13.9197 -13.9196 -13.9196 -13.0234 -13.0234 -13.0225 -13.0225 -12.9739 -12.9739 -12.9729 -12.9729 -5.1567 -5.1567 -5.1535 -5.1535 -3.1258 -3.1258 -3.0565 -3.0565 -2.8943 -2.8943 -2.8298 -2.8298 -1.7570 -1.7570 -1.7570 -1.7570 -0.7748 -0.7748 -0.6899 -0.6899 -0.4558 -0.4558 -0.3445 -0.3445 -0.2262 -0.2262 -0.1917 -0.1917 0.0077 0.0077 0.0711 0.0711 0.7619 0.7619 0.7648 0.7648 4.7076 4.7076 4.7081 4.7081 6.4238 6.4238 6.4347 6.4347 7.9910 7.9910 k = 0.2727 0.4724 0.4696 ( 9866 PWs) bands (ev): -13.9219 -13.9219 -13.9218 -13.9218 -13.0224 -13.0224 -13.0215 -13.0215 -12.9717 -12.9717 -12.9707 -12.9707 -5.1619 -5.1619 -5.1589 -5.1589 -3.1298 -3.1298 -3.0677 -3.0677 -2.8830 -2.8830 -2.8254 -2.8254 -1.7615 -1.7615 -1.7614 -1.7614 -0.7655 -0.7655 -0.6847 -0.6847 -0.4543 -0.4543 -0.3549 -0.3549 -0.2157 -0.2157 -0.1749 -0.1749 0.0141 0.0141 0.0755 0.0755 0.7507 0.7507 0.7538 0.7538 4.7023 4.7023 4.7027 4.7027 6.4427 6.4427 6.4531 6.4531 7.9947 7.9947 k = 0.2626 0.4549 0.4696 ( 9862 PWs) bands (ev): -13.9245 -13.9245 -13.9244 -13.9244 -13.0209 -13.0209 -13.0201 -13.0201 -12.9693 -12.9693 -12.9683 -12.9683 -5.1682 -5.1682 -5.1653 -5.1653 -3.1341 -3.1341 -3.0783 -3.0783 -2.8731 -2.8731 -2.8216 -2.8216 -1.7663 -1.7663 -1.7662 -1.7662 -0.7543 -0.7543 -0.6782 -0.6782 -0.4514 -0.4514 -0.3636 -0.3636 -0.2036 -0.2036 -0.1578 -0.1578 0.0213 0.0213 0.0804 0.0804 0.7375 0.7375 0.7408 0.7408 4.6961 4.6961 4.6964 4.6964 6.4645 6.4645 6.4744 6.4744 8.0020 8.0020 k = 0.2525 0.4374 0.4696 ( 9854 PWs) bands (ev): -13.9275 -13.9275 -13.9274 -13.9274 -13.0189 -13.0189 -13.0181 -13.0181 -12.9667 -12.9667 -12.9658 -12.9658 -5.1752 -5.1752 -5.1726 -5.1726 -3.1384 -3.1384 -3.0884 -3.0884 -2.8650 -2.8650 -2.8189 -2.8189 -1.7713 -1.7713 -1.7712 -1.7712 -0.7410 -0.7410 -0.6703 -0.6703 -0.4469 -0.4469 -0.3704 -0.3704 -0.1903 -0.1903 -0.1404 -0.1404 0.0291 0.0291 0.0857 0.0857 0.7223 0.7223 0.7259 0.7259 4.6890 4.6890 4.6893 4.6893 6.4888 6.4888 6.4981 6.4981 8.0127 8.0127 k = 0.2424 0.4199 0.4696 ( 9862 PWs) bands (ev): -13.9310 -13.9310 -13.9309 -13.9309 -13.0164 -13.0164 -13.0157 -13.0157 -12.9640 -12.9640 -12.9632 -12.9632 -5.1831 -5.1831 -5.1806 -5.1806 -3.1426 -3.1426 -3.0978 -3.0978 -2.8588 -2.8588 -2.8176 -2.8176 -1.7763 -1.7763 -1.7763 -1.7763 -0.7258 -0.7258 -0.6608 -0.6608 -0.4408 -0.4408 -0.3752 -0.3752 -0.1758 -0.1758 -0.1230 -0.1230 0.0376 0.0376 0.0913 0.0913 0.7053 0.7053 0.7093 0.7093 4.6811 4.6811 4.6814 4.6814 6.5152 6.5152 6.5239 6.5239 8.0265 8.0265 k = 0.2323 0.4024 0.4696 ( 9866 PWs) bands (ev): -13.9348 -13.9348 -13.9347 -13.9347 -13.0134 -13.0134 -13.0128 -13.0128 -12.9613 -12.9613 -12.9605 -12.9605 -5.1917 -5.1917 -5.1894 -5.1894 -3.1466 -3.1466 -3.1064 -3.1064 -2.8549 -2.8549 -2.8179 -2.8179 -1.7814 -1.7814 -1.7813 -1.7813 -0.7085 -0.7085 -0.6498 -0.6498 -0.4329 -0.4329 -0.3779 -0.3779 -0.1603 -0.1603 -0.1057 -0.1057 0.0468 0.0468 0.0971 0.0971 0.6866 0.6866 0.6911 0.6911 4.6724 4.6724 4.6727 4.6727 6.5435 6.5435 6.5515 6.5515 8.0432 8.0432 k = 0.2222 0.3849 0.4696 ( 9878 PWs) bands (ev): -13.9390 -13.9390 -13.9389 -13.9389 -13.0099 -13.0099 -13.0093 -13.0093 -12.9585 -12.9585 -12.9578 -12.9578 -5.2009 -5.2009 -5.1989 -5.1989 -3.1503 -3.1503 -3.1143 -3.1143 -2.8533 -2.8533 -2.8202 -2.8202 -1.7862 -1.7862 -1.7861 -1.7861 -0.6893 -0.6893 -0.6371 -0.6371 -0.4233 -0.4233 -0.3785 -0.3785 -0.1440 -0.1440 -0.0886 -0.0886 0.0567 0.0567 0.1031 0.1031 0.6666 0.6666 0.6716 0.6716 4.6631 4.6631 4.6633 4.6633 6.5732 6.5732 6.5804 6.5804 8.0623 8.0623 k = 0.2121 0.3674 0.4696 ( 9866 PWs) bands (ev): -13.9435 -13.9435 -13.9434 -13.9434 -13.0060 -13.0060 -13.0054 -13.0054 -12.9557 -12.9557 -12.9550 -12.9550 -5.2107 -5.2107 -5.2089 -5.2089 -3.1537 -3.1537 -3.1214 -3.1214 -2.8541 -2.8541 -2.8244 -2.8244 -1.7909 -1.7909 -1.7908 -1.7908 -0.6683 -0.6683 -0.6227 -0.6227 -0.4120 -0.4120 -0.3770 -0.3770 -0.1270 -0.1270 -0.0720 -0.0720 0.0673 0.0673 0.1092 0.1092 0.6454 0.6454 0.6511 0.6511 4.6532 4.6532 4.6534 4.6534 6.6037 6.6037 6.6101 6.6101 8.0830 8.0830 k = 0.2020 0.3499 0.4696 ( 9878 PWs) bands (ev): -13.9482 -13.9482 -13.9482 -13.9482 -13.0016 -13.0016 -13.0011 -13.0011 -12.9529 -12.9529 -12.9523 -12.9523 -5.2209 -5.2209 -5.2193 -5.2193 -3.1567 -3.1567 -3.1278 -3.1278 -2.8572 -2.8572 -2.8306 -2.8306 -1.7954 -1.7954 -1.7953 -1.7953 -0.6456 -0.6456 -0.6067 -0.6067 -0.3994 -0.3994 -0.3737 -0.3737 -0.1094 -0.1094 -0.0562 -0.0562 0.0789 0.0789 0.1154 0.1154 0.6234 0.6234 0.6299 0.6299 4.6428 4.6428 4.6429 4.6429 6.6345 6.6345 6.6401 6.6401 8.1046 8.1046 k = 0.1919 0.3324 0.4696 ( 9878 PWs) bands (ev): -13.9532 -13.9532 -13.9532 -13.9532 -12.9969 -12.9969 -12.9964 -12.9964 -12.9501 -12.9501 -12.9495 -12.9495 -5.2315 -5.2315 -5.2300 -5.2300 -3.1593 -3.1593 -3.1336 -3.1336 -2.8624 -2.8624 -2.8386 -2.8386 -1.7998 -1.7998 -1.7997 -1.7997 -0.6214 -0.6214 -0.5892 -0.5892 -0.3856 -0.3856 -0.3684 -0.3684 -0.0915 -0.0915 -0.0413 -0.0413 0.0914 0.0914 0.1216 0.1216 0.6010 0.6010 0.6084 0.6084 4.6319 4.6319 4.6321 4.6321 6.6648 6.6648 6.6697 6.6697 8.1261 8.1261 k = 0.1818 0.3149 0.4696 ( 9872 PWs) bands (ev): -13.9584 -13.9584 -13.9584 -13.9584 -12.9918 -12.9918 -12.9914 -12.9914 -12.9474 -12.9474 -12.9468 -12.9468 -5.2423 -5.2423 -5.2410 -5.2410 -3.1615 -3.1615 -3.1387 -3.1387 -2.8694 -2.8694 -2.8483 -2.8483 -1.8040 -1.8040 -1.8039 -1.8039 -0.5960 -0.5960 -0.5703 -0.5703 -0.3707 -0.3707 -0.3615 -0.3615 -0.0735 -0.0735 -0.0277 -0.0277 0.1050 0.1050 0.1281 0.1281 0.5785 0.5785 0.5870 0.5870 4.6208 4.6208 4.6209 4.6209 6.6940 6.6940 6.6982 6.6982 8.1463 8.1463 k = 0.1717 0.2974 0.4696 ( 9872 PWs) bands (ev): -13.9637 -13.9637 -13.9637 -13.9637 -12.9865 -12.9865 -12.9861 -12.9861 -12.9447 -12.9447 -12.9442 -12.9442 -5.2532 -5.2532 -5.2522 -5.2522 -3.1635 -3.1635 -3.1433 -3.1433 -2.8781 -2.8781 -2.8593 -2.8593 -1.8082 -1.8082 -1.8081 -1.8081 -0.5699 -0.5699 -0.5504 -0.5504 -0.3552 -0.3552 -0.3529 -0.3529 -0.0558 -0.0558 -0.0157 -0.0157 0.1198 0.1198 0.1348 0.1348 0.5563 0.5563 0.5661 0.5661 4.6094 4.6094 4.6095 4.6095 6.7212 6.7212 6.7247 6.7247 8.1628 8.1628 k = 0.1616 0.2799 0.4696 ( 9870 PWs) bands (ev): -13.9690 -13.9690 -13.9690 -13.9690 -12.9810 -12.9810 -12.9806 -12.9806 -12.9421 -12.9421 -12.9416 -12.9416 -5.2642 -5.2642 -5.2633 -5.2633 -3.1651 -3.1651 -3.1474 -3.1474 -2.8879 -2.8879 -2.8715 -2.8715 -1.8124 -1.8124 -1.8123 -1.8123 -0.5433 -0.5433 -0.5297 -0.5297 -0.3429 -0.3429 -0.3391 -0.3391 -0.0387 -0.0387 -0.0055 -0.0055 0.1356 0.1356 0.1420 0.1420 0.5350 0.5350 0.5461 0.5461 4.5979 4.5979 4.5980 4.5980 6.7454 6.7454 6.7483 6.7483 8.1714 8.1714 k = 0.1515 0.2624 0.4696 ( 9882 PWs) bands (ev): -13.9744 -13.9744 -13.9744 -13.9744 -12.9754 -12.9754 -12.9750 -12.9750 -12.9396 -12.9396 -12.9391 -12.9391 -5.2751 -5.2751 -5.2744 -5.2744 -3.1666 -3.1666 -3.1512 -3.1512 -2.8987 -2.8987 -2.8843 -2.8843 -1.8166 -1.8166 -1.8165 -1.8165 -0.5169 -0.5169 -0.5087 -0.5087 -0.3316 -0.3316 -0.3227 -0.3227 -0.0230 -0.0230 0.0029 0.0029 0.1501 0.1501 0.1524 0.1524 0.5149 0.5149 0.5274 0.5274 4.5864 4.5864 4.5864 4.5864 6.7659 6.7659 6.7682 6.7682 8.1679 8.1679 k = 0.1414 0.2449 0.4696 ( 9874 PWs) bands (ev): -13.9797 -13.9797 -13.9797 -13.9797 -12.9697 -12.9697 -12.9693 -12.9693 -12.9372 -12.9372 -12.9368 -12.9368 -5.2859 -5.2859 -5.2852 -5.2852 -3.1679 -3.1679 -3.1547 -3.1547 -2.9099 -2.9099 -2.8976 -2.8976 -1.8208 -1.8208 -1.8207 -1.8207 -0.4912 -0.4912 -0.4875 -0.4875 -0.3190 -0.3190 -0.3064 -0.3064 -0.0094 -0.0094 0.0093 0.0093 0.1596 0.1596 0.1697 0.1697 0.4967 0.4967 0.5104 0.5104 4.5750 4.5750 4.5750 4.5750 6.7816 6.7816 6.7834 6.7834 8.1563 8.1563 k = 0.1313 0.2274 0.4696 ( 9868 PWs) bands (ev): -13.9849 -13.9849 -13.9848 -13.9848 -12.9640 -12.9640 -12.9636 -12.9636 -12.9349 -12.9349 -12.9345 -12.9345 -5.2963 -5.2963 -5.2958 -5.2958 -3.1692 -3.1692 -3.1581 -3.1581 -2.9213 -2.9213 -2.9108 -2.9108 -1.8251 -1.8251 -1.8250 -1.8250 -0.4667 -0.4667 -0.4667 -0.4667 -0.3054 -0.3054 -0.2902 -0.2902 0.0016 0.0016 0.0139 0.0139 0.1707 0.1707 0.1874 0.1874 0.4808 0.4808 0.4956 0.4956 4.5638 4.5638 4.5638 4.5638 6.7919 6.7919 6.7933 6.7933 8.1443 8.1443 k = 0.1212 0.2099 0.4696 ( 9872 PWs) bands (ev): -13.9899 -13.9899 -13.9899 -13.9899 -12.9584 -12.9584 -12.9581 -12.9581 -12.9327 -12.9327 -12.9324 -12.9324 -5.3065 -5.3065 -5.3060 -5.3060 -3.1707 -3.1707 -3.1614 -3.1614 -2.9324 -2.9324 -2.9237 -2.9237 -1.8294 -1.8294 -1.8293 -1.8293 -0.4466 -0.4466 -0.4438 -0.4438 -0.2908 -0.2908 -0.2744 -0.2744 0.0094 0.0094 0.0165 0.0165 0.1836 0.1836 0.2048 0.2048 0.4677 0.4677 0.4832 0.4832 4.5528 4.5528 4.5528 4.5528 6.7965 6.7965 6.7975 6.7975 8.1359 8.1360 k = 0.1111 0.1925 0.4696 ( 9882 PWs) bands (ev): -13.9947 -13.9947 -13.9947 -13.9947 -12.9529 -12.9529 -12.9526 -12.9526 -12.9307 -12.9307 -12.9304 -12.9304 -5.3161 -5.3161 -5.3158 -5.3158 -3.1723 -3.1723 -3.1648 -3.1648 -2.9430 -2.9430 -2.9359 -2.9359 -1.8336 -1.8336 -1.8336 -1.8336 -0.4275 -0.4275 -0.4230 -0.4230 -0.2755 -0.2755 -0.2592 -0.2592 0.0140 0.0140 0.0175 0.0175 0.1981 0.1981 0.2214 0.2214 0.4579 0.4579 0.4735 0.4735 4.5423 4.5423 4.5423 4.5423 6.7952 6.7952 6.7959 6.7959 8.1325 8.1327 k = 0.1010 0.1750 0.4696 ( 9874 PWs) bands (ev): -13.9993 -13.9993 -13.9993 -13.9993 -12.9477 -12.9477 -12.9475 -12.9475 -12.9288 -12.9288 -12.9285 -12.9285 -5.3253 -5.3253 -5.3250 -5.3250 -3.1741 -3.1741 -3.1682 -3.1682 -2.9528 -2.9528 -2.9472 -2.9472 -1.8379 -1.8379 -1.8378 -1.8378 -0.4097 -0.4097 -0.4045 -0.4045 -0.2598 -0.2598 -0.2446 -0.2446 0.0155 0.0155 0.0168 0.0168 0.2135 0.2135 0.2366 0.2366 0.4518 0.4518 0.4667 0.4667 4.5322 4.5322 4.5323 4.5323 6.7884 6.7884 6.7889 6.7889 8.1347 8.1350 k = 0.0909 0.1575 0.4696 ( 9890 PWs) bands (ev): -14.0036 -14.0036 -14.0036 -14.0036 -12.9428 -12.9428 -12.9426 -12.9426 -12.9271 -12.9271 -12.9268 -12.9268 -5.3338 -5.3338 -5.3336 -5.3336 -3.1763 -3.1763 -3.1718 -3.1718 -2.9617 -2.9617 -2.9574 -2.9574 -1.8420 -1.8420 -1.8420 -1.8420 -0.3935 -0.3935 -0.3883 -0.3883 -0.2440 -0.2440 -0.2308 -0.2308 0.0146 0.0146 0.0148 0.0148 0.2290 0.2290 0.2499 0.2499 0.4495 0.4495 0.4628 0.4628 4.5228 4.5228 4.5228 4.5228 6.7769 6.7769 6.7773 6.7773 8.1431 8.1442 k = 0.0808 0.1400 0.4696 ( 9890 PWs) bands (ev): -14.0075 -14.0075 -14.0075 -14.0075 -12.9382 -12.9382 -12.9380 -12.9380 -12.9255 -12.9255 -12.9253 -12.9253 -5.3416 -5.3416 -5.3415 -5.3415 -3.1787 -3.1787 -3.1754 -3.1754 -2.9694 -2.9694 -2.9664 -2.9664 -1.8459 -1.8459 -1.8459 -1.8459 -0.3790 -0.3790 -0.3745 -0.3745 -0.2287 -0.2287 -0.2179 -0.2179 0.0116 0.0116 0.0120 0.0120 0.2436 0.2436 0.2610 0.2610 0.4508 0.4508 0.4619 0.4619 4.5141 4.5141 4.5141 4.5141 6.7618 6.7618 6.7621 6.7621 8.1568 8.1571 k = 0.0707 0.1225 0.4696 ( 9906 PWs) bands (ev): -14.0111 -14.0111 -14.0111 -14.0111 -12.9340 -12.9340 -12.9338 -12.9338 -12.9241 -12.9241 -12.9239 -12.9239 -5.3487 -5.3487 -5.3486 -5.3486 -3.1813 -3.1813 -3.1791 -3.1791 -2.9761 -2.9761 -2.9740 -2.9740 -1.8496 -1.8496 -1.8496 -1.8496 -0.3664 -0.3664 -0.3628 -0.3628 -0.2141 -0.2141 -0.2060 -0.2060 0.0077 0.0077 0.0081 0.0081 0.2567 0.2567 0.2700 0.2700 0.4551 0.4551 0.4635 0.4635 4.5061 4.5061 4.5061 4.5061 6.7445 6.7445 6.7447 6.7447 8.1745 8.1746 k = 0.0606 0.1050 0.4696 ( 9906 PWs) bands (ev): -14.0142 -14.0142 -14.0142 -14.0142 -12.9303 -12.9303 -12.9301 -12.9301 -12.9228 -12.9228 -12.9227 -12.9227 -5.3549 -5.3549 -5.3549 -5.3549 -3.1841 -3.1841 -3.1826 -3.1826 -2.9816 -2.9816 -2.9802 -2.9802 -1.8529 -1.8529 -1.8529 -1.8529 -0.3557 -0.3557 -0.3531 -0.3531 -0.2008 -0.2008 -0.1951 -0.1951 0.0033 0.0033 0.0036 0.0036 0.2678 0.2678 0.2769 0.2769 0.4616 0.4616 0.4674 0.4674 4.4990 4.4990 4.4990 4.4990 6.7262 6.7262 6.7263 6.7263 8.1947 8.1950 k = 0.0505 0.0875 0.4696 ( 9918 PWs) bands (ev): -14.0169 -14.0169 -14.0169 -14.0169 -12.9271 -12.9271 -12.9269 -12.9269 -12.9218 -12.9218 -12.9216 -12.9216 -5.3603 -5.3603 -5.3603 -5.3603 -3.1868 -3.1868 -3.1859 -3.1859 -2.9861 -2.9861 -2.9853 -2.9853 -1.8559 -1.8559 -1.8559 -1.8559 -0.3469 -0.3469 -0.3453 -0.3453 -0.1890 -0.1890 -0.1854 -0.1854 -0.0011 -0.0011 -0.0010 -0.0010 0.2765 0.2765 0.2821 0.2821 0.4692 0.4692 0.4727 0.4727 4.4929 4.4929 4.4929 4.4929 6.7083 6.7083 6.7084 6.7084 8.2159 8.2162 k = 0.0404 0.0700 0.4696 ( 9938 PWs) bands (ev): -14.0192 -14.0192 -14.0192 -14.0192 -12.9244 -12.9244 -12.9243 -12.9243 -12.9209 -12.9209 -12.9208 -12.9208 -5.3648 -5.3648 -5.3648 -5.3648 -3.1893 -3.1893 -3.1889 -3.1889 -2.9895 -2.9895 -2.9891 -2.9891 -1.8584 -1.8584 -1.8584 -1.8584 -0.3399 -0.3399 -0.3390 -0.3390 -0.1790 -0.1790 -0.1771 -0.1771 -0.0053 -0.0053 -0.0053 -0.0053 0.2831 0.2831 0.2861 0.2861 0.4768 0.4768 0.4787 0.4787 4.4878 4.4878 4.4878 4.4878 6.6919 6.6919 6.6920 6.6920 8.2362 8.2363 k = 0.0303 0.0525 0.4696 ( 9946 PWs) bands (ev): -14.0210 -14.0210 -14.0210 -14.0210 -12.9223 -12.9223 -12.9222 -12.9222 -12.9201 -12.9201 -12.9200 -12.9200 -5.3683 -5.3683 -5.3683 -5.3683 -3.1915 -3.1915 -3.1913 -3.1913 -2.9921 -2.9921 -2.9920 -2.9920 -1.8604 -1.8604 -1.8604 -1.8604 -0.3347 -0.3347 -0.3343 -0.3343 -0.1711 -0.1711 -0.1702 -0.1702 -0.0090 -0.0090 -0.0090 -0.0090 0.2878 0.2878 0.2890 0.2890 0.4836 0.4836 0.4845 0.4845 4.4837 4.4837 4.4837 4.4837 6.6782 6.6782 6.6782 6.6782 8.2541 8.2544 k = 0.0202 0.0350 0.4696 ( 9930 PWs) bands (ev): -14.0222 -14.0222 -14.0222 -14.0222 -12.9209 -12.9209 -12.9208 -12.9208 -12.9195 -12.9195 -12.9195 -12.9195 -5.3708 -5.3708 -5.3708 -5.3708 -3.1932 -3.1932 -3.1931 -3.1931 -2.9939 -2.9939 -2.9939 -2.9939 -1.8618 -1.8618 -1.8618 -1.8618 -0.3311 -0.3311 -0.3310 -0.3310 -0.1653 -0.1653 -0.1651 -0.1651 -0.0118 -0.0118 -0.0118 -0.0118 0.2908 0.2908 0.2911 0.2911 0.4890 0.4890 0.4892 0.4892 4.4808 4.4808 4.4808 4.4808 6.6677 6.6677 6.6677 6.6677 8.2680 8.2681 k = 0.0101 0.0175 0.4696 ( 9930 PWs) bands (ev): -14.0230 -14.0230 -14.0230 -14.0230 -12.9201 -12.9201 -12.9201 -12.9201 -12.9190 -12.9190 -12.9190 -12.9190 -5.3724 -5.3724 -5.3724 -5.3724 -3.1943 -3.1943 -3.1943 -3.1943 -2.9950 -2.9950 -2.9950 -2.9950 -1.8627 -1.8627 -1.8627 -1.8627 -0.3290 -0.3290 -0.3290 -0.3290 -0.1619 -0.1619 -0.1618 -0.1618 -0.0136 -0.0136 -0.0136 -0.0136 0.2924 0.2924 0.2924 0.2924 0.4923 0.4923 0.4924 0.4924 4.4790 4.4790 4.4790 4.4790 6.6613 6.6613 6.6613 6.6613 8.2763 8.2764 k = 0.0000 0.0000 0.4696 ( 9918 PWs) bands (ev): -14.0233 -14.0233 -14.0233 -14.0233 -12.9199 -12.9199 -12.9199 -12.9199 -12.9188 -12.9188 -12.9188 -12.9188 -5.3729 -5.3729 -5.3729 -5.3729 -3.1946 -3.1946 -3.1946 -3.1946 -2.9953 -2.9953 -2.9953 -2.9953 -1.8630 -1.8630 -1.8630 -1.8630 -0.3284 -0.3284 -0.3284 -0.3284 -0.1607 -0.1607 -0.1607 -0.1607 -0.0142 -0.0142 -0.0142 -0.0142 0.2929 0.2929 0.2929 0.2929 0.4935 0.4935 0.4935 0.4935 4.4785 4.4785 4.4785 4.4785 6.6591 6.6591 6.6591 6.6591 8.2787 8.2787 k = 0.5000 0.2887 0.4696 ( 9872 PWs) bands (ev): -13.9278 -13.9278 -13.9278 -13.9278 -13.0333 -13.0333 -13.0333 -13.0333 -12.9506 -12.9506 -12.9506 -12.9506 -5.1847 -5.1847 -5.1847 -5.1847 -3.1323 -3.1323 -3.1323 -3.1323 -2.7748 -2.7748 -2.7748 -2.7748 -1.7978 -1.7978 -1.7978 -1.7978 -0.7131 -0.7131 -0.7131 -0.7131 -0.4443 -0.4443 -0.4443 -0.4443 -0.1887 -0.1887 -0.1887 -0.1887 0.1119 0.1119 0.1119 0.1119 0.7143 0.7143 0.7143 0.7143 4.6761 4.6761 4.6761 4.6761 6.6477 6.6477 6.6477 6.6477 7.6358 7.6358 k = 0.5000 0.2887 0.4492 ( 9852 PWs) bands (ev): -13.9302 -13.9302 -13.9254 -13.9254 -13.0362 -13.0362 -13.0303 -13.0303 -12.9539 -12.9539 -12.9472 -12.9472 -5.1863 -5.1863 -5.1831 -5.1831 -3.1385 -3.1385 -3.1259 -3.1259 -2.7762 -2.7762 -2.7733 -2.7733 -1.8097 -1.8097 -1.7869 -1.7869 -0.7181 -0.7181 -0.7076 -0.7076 -0.4564 -0.4564 -0.4319 -0.4319 -0.2139 -0.2139 -0.1632 -0.1632 0.0997 0.0997 0.1232 0.1232 0.7125 0.7125 0.7162 0.7162 4.6710 4.6710 4.6819 4.6819 6.6461 6.6461 6.6485 6.6485 7.6326 7.6326 k = 0.5000 0.2887 0.4288 ( 9862 PWs) bands (ev): -13.9327 -13.9327 -13.9230 -13.9230 -13.0390 -13.0390 -13.0273 -13.0273 -12.9573 -12.9573 -12.9439 -12.9439 -5.1878 -5.1878 -5.1815 -5.1815 -3.1444 -3.1444 -3.1193 -3.1193 -2.7775 -2.7775 -2.7715 -2.7715 -1.8228 -1.8228 -1.7771 -1.7771 -0.7224 -0.7224 -0.7015 -0.7015 -0.4680 -0.4680 -0.4196 -0.4196 -0.2382 -0.2382 -0.1376 -0.1376 0.0868 0.0868 0.1337 0.1337 0.7110 0.7110 0.7182 0.7182 4.6666 4.6666 4.6881 4.6881 6.6438 6.6438 6.6485 6.6485 7.6265 7.6265 k = 0.5000 0.2887 0.4084 ( 9864 PWs) bands (ev): -13.9352 -13.9352 -13.9207 -13.9207 -13.0418 -13.0418 -13.0242 -13.0242 -12.9606 -12.9606 -12.9405 -12.9405 -5.1892 -5.1892 -5.1798 -5.1798 -3.1500 -3.1500 -3.1125 -3.1125 -2.7786 -2.7786 -2.7696 -2.7696 -1.8369 -1.8369 -1.7684 -1.7684 -0.7260 -0.7260 -0.6951 -0.6951 -0.4787 -0.4787 -0.4082 -0.4082 -0.2608 -0.2608 -0.1125 -0.1125 0.0732 0.0732 0.1432 0.1432 0.7097 0.7097 0.7204 0.7204 4.6629 4.6629 4.6949 4.6949 6.6409 6.6409 6.6477 6.6477 7.6181 7.6181 k = 0.5000 0.2887 0.3879 ( 9868 PWs) bands (ev): -13.9377 -13.9377 -13.9185 -13.9185 -13.0444 -13.0444 -13.0212 -13.0212 -12.9638 -12.9638 -12.9372 -12.9372 -5.1906 -5.1906 -5.1782 -5.1782 -3.1553 -3.1553 -3.1057 -3.1057 -2.7795 -2.7795 -2.7676 -2.7676 -1.8519 -1.8519 -1.7607 -1.7607 -0.7289 -0.7289 -0.6883 -0.6883 -0.4886 -0.4886 -0.3991 -0.3991 -0.2806 -0.2806 -0.0880 -0.0880 0.0593 0.0593 0.1519 0.1519 0.7086 0.7086 0.7227 0.7227 4.6601 4.6601 4.7020 4.7020 6.6372 6.6372 6.6463 6.6463 7.6075 7.6075 k = 0.5000 0.2887 0.3675 ( 9880 PWs) bands (ev): -13.9402 -13.9402 -13.9164 -13.9164 -13.0469 -13.0469 -13.0181 -13.0181 -12.9670 -12.9670 -12.9340 -12.9340 -5.1920 -5.1920 -5.1765 -5.1765 -3.1602 -3.1602 -3.0988 -3.0988 -2.7803 -2.7803 -2.7654 -2.7654 -1.8678 -1.8678 -1.7540 -1.7540 -0.7311 -0.7311 -0.6813 -0.6813 -0.4976 -0.4976 -0.3942 -0.3942 -0.2954 -0.2954 -0.0647 -0.0647 0.0455 0.0455 0.1597 0.1597 0.7078 0.7078 0.7251 0.7251 4.6580 4.6580 4.7094 4.7094 6.6329 6.6329 6.6441 6.6441 7.5937 7.5937 k = 0.5000 0.2887 0.3471 ( 9884 PWs) bands (ev): -13.9427 -13.9427 -13.9144 -13.9144 -13.0493 -13.0493 -13.0151 -13.0151 -12.9700 -12.9700 -12.9308 -12.9308 -5.1932 -5.1932 -5.1748 -5.1748 -3.1648 -3.1648 -3.0919 -3.0919 -2.7808 -2.7808 -2.7631 -2.7631 -1.8845 -1.8845 -1.7482 -1.7482 -0.7324 -0.7324 -0.6742 -0.6742 -0.5056 -0.5056 -0.3961 -0.3961 -0.3028 -0.3028 -0.0437 -0.0437 0.0329 0.0329 0.1668 0.1668 0.7072 0.7072 0.7275 0.7275 4.6567 4.6567 4.7170 4.7170 6.6281 6.6281 6.6413 6.6413 7.5752 7.5752 k = 0.5000 0.2887 0.3267 ( 9902 PWs) bands (ev): -13.9451 -13.9451 -13.9125 -13.9125 -13.0516 -13.0516 -13.0121 -13.0121 -12.9730 -12.9730 -12.9277 -12.9277 -5.1944 -5.1944 -5.1732 -5.1732 -3.1690 -3.1690 -3.0850 -3.0850 -2.7813 -2.7813 -2.7607 -2.7607 -1.9018 -1.9018 -1.7432 -1.7432 -0.7330 -0.7330 -0.6672 -0.6672 -0.5128 -0.5128 -0.4050 -0.4050 -0.3027 -0.3027 -0.0283 -0.0283 0.0247 0.0247 0.1733 0.1733 0.7068 0.7068 0.7299 0.7299 4.6563 4.6563 4.7247 4.7247 6.6228 6.6228 6.6379 6.6379 7.5528 7.5528 k = 0.5000 0.2887 0.3063 ( 9902 PWs) bands (ev): -13.9475 -13.9475 -13.9107 -13.9107 -13.0538 -13.0538 -13.0092 -13.0092 -12.9758 -12.9758 -12.9247 -12.9247 -5.1955 -5.1955 -5.1716 -5.1716 -3.1728 -3.1728 -3.0783 -3.0783 -2.7816 -2.7816 -2.7582 -2.7582 -1.9195 -1.9195 -1.7390 -1.7390 -0.7328 -0.7328 -0.6606 -0.6606 -0.5191 -0.5191 -0.4181 -0.4181 -0.2977 -0.2977 -0.0254 -0.0254 0.0279 0.0279 0.1791 0.1791 0.7067 0.7067 0.7324 0.7324 4.6565 4.6565 4.7323 4.7323 6.6172 6.6172 6.6341 6.6341 7.5276 7.5276 k = 0.5000 0.2887 0.2858 ( 9896 PWs) bands (ev): -13.9498 -13.9498 -13.9090 -13.9090 -13.0558 -13.0558 -13.0064 -13.0064 -12.9785 -12.9785 -12.9219 -12.9219 -5.1965 -5.1965 -5.1700 -5.1700 -3.1762 -3.1762 -3.0717 -3.0717 -2.7817 -2.7817 -2.7555 -2.7555 -1.9375 -1.9375 -1.7355 -1.7355 -0.7318 -0.7318 -0.6546 -0.6546 -0.5246 -0.5246 -0.4324 -0.4324 -0.2908 -0.2908 -0.0341 -0.0341 0.0417 0.0417 0.1846 0.1846 0.7068 0.7068 0.7348 0.7348 4.6575 4.6575 4.7398 4.7398 6.6112 6.6112 6.6298 6.6298 7.5006 7.5006 k = 0.5000 0.2887 0.2654 ( 9912 PWs) bands (ev): -13.9520 -13.9520 -13.9074 -13.9074 -13.0577 -13.0577 -13.0037 -13.0037 -12.9811 -12.9811 -12.9191 -12.9191 -5.1974 -5.1974 -5.1685 -5.1685 -3.1792 -3.1792 -3.0653 -3.0653 -2.7817 -2.7817 -2.7528 -2.7528 -1.9555 -1.9555 -1.7326 -1.7326 -0.7300 -0.7300 -0.6495 -0.6495 -0.5294 -0.5294 -0.4460 -0.4460 -0.2837 -0.2837 -0.0470 -0.0470 0.0589 0.0589 0.1898 0.1898 0.7070 0.7070 0.7372 0.7372 4.6591 4.6591 4.7471 4.7471 6.6050 6.6050 6.6252 6.6252 7.4723 7.4723 k = 0.5000 0.2887 0.2450 ( 9904 PWs) bands (ev): -13.9542 -13.9542 -13.9059 -13.9059 -13.0594 -13.0594 -13.0012 -13.0012 -12.9834 -12.9834 -12.9165 -12.9165 -5.1983 -5.1983 -5.1670 -5.1670 -3.1819 -3.1819 -3.0592 -3.0592 -2.7816 -2.7816 -2.7501 -2.7501 -1.9734 -1.9734 -1.7303 -1.7303 -0.7276 -0.7276 -0.6459 -0.6459 -0.5337 -0.5337 -0.4576 -0.4576 -0.2774 -0.2774 -0.0611 -0.0611 0.0765 0.0765 0.1947 0.1947 0.7075 0.7075 0.7395 0.7395 4.6612 4.6612 4.7542 4.7542 6.5988 6.5988 6.6203 6.6203 7.4435 7.4435 k = 0.5000 0.2887 0.2246 ( 9896 PWs) bands (ev): -13.9562 -13.9562 -13.9046 -13.9046 -13.0610 -13.0610 -12.9989 -12.9989 -12.9855 -12.9855 -12.9141 -12.9141 -5.1991 -5.1991 -5.1656 -5.1656 -3.1843 -3.1843 -3.0535 -3.0535 -2.7814 -2.7814 -2.7473 -2.7473 -1.9910 -1.9910 -1.7283 -1.7283 -0.7246 -0.7246 -0.6440 -0.6440 -0.5375 -0.5375 -0.4664 -0.4664 -0.2726 -0.2726 -0.0752 -0.0752 0.0935 0.0935 0.1995 0.1995 0.7081 0.7081 0.7418 0.7418 4.6637 4.6637 4.7609 4.7609 6.5925 6.5925 6.6153 6.6153 7.4150 7.4150 k = 0.5000 0.2887 0.2042 ( 9898 PWs) bands (ev): -13.9581 -13.9581 -13.9034 -13.9034 -13.0624 -13.0624 -12.9970 -12.9970 -12.9872 -12.9872 -12.9118 -12.9118 -5.1998 -5.1998 -5.1643 -5.1643 -3.1863 -3.1863 -3.0480 -3.0480 -2.7811 -2.7811 -2.7446 -2.7446 -2.0080 -2.0080 -1.7268 -1.7268 -0.7210 -0.7210 -0.6441 -0.6441 -0.5411 -0.5411 -0.4718 -0.4718 -0.2696 -0.2696 -0.0889 -0.0889 0.1096 0.1096 0.2041 0.2041 0.7089 0.7089 0.7439 0.7439 4.6666 4.6666 4.7671 4.7671 6.5863 6.5863 6.6103 6.6103 7.3873 7.3873 k = 0.5000 0.2887 0.1838 ( 9888 PWs) bands (ev): -13.9598 -13.9598 -13.9022 -13.9022 -13.0637 -13.0637 -12.9957 -12.9957 -12.9882 -12.9882 -12.9097 -12.9097 -5.2004 -5.2004 -5.1631 -5.1631 -3.1880 -3.1880 -3.0430 -3.0430 -2.7808 -2.7808 -2.7419 -2.7419 -2.0243 -2.0243 -1.7256 -1.7256 -0.7170 -0.7170 -0.6462 -0.6462 -0.5446 -0.5446 -0.4737 -0.4737 -0.2685 -0.2685 -0.1018 -0.1018 0.1246 0.1246 0.2085 0.2085 0.7097 0.7097 0.7459 0.7459 4.6696 4.6696 4.7730 4.7730 6.5803 6.5803 6.6053 6.6053 7.3608 7.3608 k = 0.5000 0.2887 0.1633 ( 9876 PWs) bands (ev): -13.9614 -13.9614 -13.9013 -13.9013 -13.0649 -13.0649 -12.9954 -12.9954 -12.9884 -12.9884 -12.9078 -12.9078 -5.2010 -5.2010 -5.1620 -5.1620 -3.1894 -3.1894 -3.0384 -3.0384 -2.7804 -2.7804 -2.7393 -2.7393 -2.0395 -2.0395 -1.7247 -1.7247 -0.7127 -0.7127 -0.6499 -0.6499 -0.5481 -0.5481 -0.4722 -0.4722 -0.2693 -0.2693 -0.1137 -0.1137 0.1384 0.1384 0.2127 0.2127 0.7106 0.7106 0.7477 0.7477 4.6728 4.6728 4.7783 4.7783 6.5747 6.5747 6.6005 6.6005 7.3361 7.3361 k = 0.5000 0.2887 0.1429 ( 9882 PWs) bands (ev): -13.9629 -13.9629 -13.9004 -13.9004 -13.0659 -13.0659 -12.9959 -12.9959 -12.9876 -12.9876 -12.9061 -12.9061 -5.2014 -5.2014 -5.1610 -5.1610 -3.1906 -3.1906 -3.0343 -3.0343 -2.7799 -2.7799 -2.7368 -2.7368 -2.0536 -2.0536 -1.7240 -1.7240 -0.7082 -0.7082 -0.6546 -0.6546 -0.5515 -0.5515 -0.4681 -0.4681 -0.2718 -0.2718 -0.1245 -0.1245 0.1510 0.1510 0.2166 0.2166 0.7114 0.7114 0.7494 0.7494 4.6759 4.6759 4.7830 4.7830 6.5694 6.5694 6.5959 6.5959 7.3136 7.3136 k = 0.5000 0.2887 0.1225 ( 9888 PWs) bands (ev): -13.9641 -13.9641 -13.8996 -13.8996 -13.0668 -13.0668 -12.9968 -12.9968 -12.9866 -12.9866 -12.9046 -12.9046 -5.2019 -5.2019 -5.1601 -5.1601 -3.1915 -3.1915 -3.0307 -3.0307 -2.7795 -2.7795 -2.7345 -2.7345 -2.0662 -2.0662 -1.7235 -1.7235 -0.7037 -0.7037 -0.6598 -0.6598 -0.5548 -0.5548 -0.4621 -0.4621 -0.2758 -0.2758 -0.1339 -0.1339 0.1623 0.1623 0.2200 0.2200 0.7123 0.7123 0.7509 0.7509 4.6788 4.6788 4.7872 4.7872 6.5646 6.5646 6.5917 6.5917 7.2934 7.2934 k = 0.5000 0.2887 0.1021 ( 9888 PWs) bands (ev): -13.9652 -13.9652 -13.8990 -13.8990 -13.0675 -13.0675 -12.9977 -12.9977 -12.9855 -12.9855 -12.9033 -12.9033 -5.2022 -5.2022 -5.1593 -5.1593 -3.1923 -3.1923 -3.0276 -3.0276 -2.7791 -2.7791 -2.7325 -2.7325 -2.0773 -2.0773 -1.7231 -1.7231 -0.6995 -0.6995 -0.6649 -0.6649 -0.5580 -0.5580 -0.4549 -0.4549 -0.2810 -0.2810 -0.1420 -0.1420 0.1723 0.1723 0.2228 0.2228 0.7131 0.7131 0.7522 0.7522 4.6815 4.6815 4.7908 4.7908 6.5603 6.5603 6.5879 6.5879 7.2760 7.2760 k = 0.5000 0.2887 0.0817 ( 9868 PWs) bands (ev): -13.9661 -13.9661 -13.8985 -13.8985 -13.0681 -13.0681 -12.9985 -12.9985 -12.9845 -12.9845 -12.9023 -12.9023 -5.2025 -5.2025 -5.1587 -5.1587 -3.1929 -3.1929 -3.0250 -3.0250 -2.7787 -2.7787 -2.7307 -2.7307 -2.0866 -2.0866 -1.7229 -1.7229 -0.6957 -0.6957 -0.6694 -0.6694 -0.5609 -0.5609 -0.4474 -0.4474 -0.2868 -0.2868 -0.1487 -0.1487 0.1807 0.1807 0.2251 0.2251 0.7138 0.7138 0.7533 0.7533 4.6839 4.6839 4.7937 4.7937 6.5568 6.5568 6.5847 6.5847 7.2615 7.2615 k = 0.5000 0.2887 0.0613 ( 9884 PWs) bands (ev): -13.9668 -13.9668 -13.8981 -13.8981 -13.0685 -13.0685 -12.9992 -12.9992 -12.9837 -12.9837 -12.9014 -12.9014 -5.2027 -5.2027 -5.1582 -5.1582 -3.1933 -3.1933 -3.0230 -3.0230 -2.7784 -2.7784 -2.7293 -2.7293 -2.0940 -2.0940 -1.7227 -1.7227 -0.6926 -0.6926 -0.6730 -0.6730 -0.5634 -0.5634 -0.4401 -0.4401 -0.2925 -0.2925 -0.1539 -0.1539 0.1875 0.1875 0.2268 0.2268 0.7143 0.7143 0.7541 0.7541 4.6858 4.6858 4.7960 4.7960 6.5539 6.5539 6.5821 6.5821 7.2500 7.2500 k = 0.5000 0.2887 0.0408 ( 9872 PWs) bands (ev): -13.9673 -13.9673 -13.8978 -13.8978 -13.0689 -13.0689 -12.9997 -12.9997 -12.9831 -12.9831 -12.9008 -12.9008 -5.2029 -5.2029 -5.1578 -5.1578 -3.1936 -3.1936 -3.0216 -3.0216 -2.7781 -2.7781 -2.7282 -2.7282 -2.0994 -2.0994 -1.7226 -1.7226 -0.6906 -0.6906 -0.6754 -0.6754 -0.5653 -0.5653 -0.4341 -0.4341 -0.2975 -0.2975 -0.1576 -0.1576 0.1926 0.1926 0.2279 0.2279 0.7148 0.7148 0.7548 0.7548 4.6872 4.6872 4.7977 4.7977 6.5519 6.5519 6.5802 6.5802 7.2417 7.2417 k = 0.5000 0.2887 0.0204 ( 9874 PWs) bands (ev): -13.9677 -13.9677 -13.8976 -13.8976 -13.0691 -13.0691 -13.0000 -13.0000 -12.9827 -12.9827 -12.9005 -12.9005 -5.2029 -5.2029 -5.1576 -5.1576 -3.1937 -3.1937 -3.0207 -3.0207 -2.7780 -2.7780 -2.7276 -2.7276 -2.1026 -2.1026 -1.7225 -1.7225 -0.6896 -0.6896 -0.6766 -0.6766 -0.5666 -0.5666 -0.4300 -0.4300 -0.3009 -0.3009 -0.1598 -0.1598 0.1958 0.1958 0.2284 0.2284 0.7150 0.7150 0.7551 0.7551 4.6880 4.6880 4.7987 4.7987 6.5506 6.5506 6.5791 6.5791 7.2368 7.2368 k = 0.5000 0.2887-0.0000 ( 9862 PWs) bands (ev): -13.9678 -13.9678 -13.8976 -13.8976 -13.0691 -13.0691 -13.0001 -13.0001 -12.9826 -12.9826 -12.9004 -12.9004 -5.2030 -5.2030 -5.1575 -5.1575 -3.1938 -3.1938 -3.0204 -3.0204 -2.7779 -2.7779 -2.7274 -2.7274 -2.1037 -2.1037 -1.7225 -1.7225 -0.6893 -0.6893 -0.6769 -0.6769 -0.5670 -0.5670 -0.4285 -0.4285 -0.3022 -0.3022 -0.1606 -0.1606 0.1968 0.1968 0.2286 0.2286 0.7151 0.7151 0.7553 0.7553 4.6883 4.6883 4.7990 4.7990 6.5502 6.5502 6.5787 6.5787 7.2351 7.2351 k = 0.3333 0.5774-0.0000 ( 9912 PWs) bands (ev): -13.9204 -13.9204 -13.9203 -13.9203 -13.0954 -13.0954 -12.9724 -12.9724 -12.9712 -12.9712 -12.9507 -12.9507 -5.1421 -5.1421 -5.1386 -5.1386 -3.1647 -3.1647 -2.9580 -2.9580 -2.8727 -2.8727 -2.7837 -2.7837 -1.8930 -1.8930 -1.8880 -1.8880 -0.8972 -0.8972 -0.6400 -0.6400 -0.5815 -0.5815 -0.4179 -0.4179 -0.3375 -0.3375 -0.0220 -0.0220 0.0411 0.0411 0.2796 0.2796 0.8062 0.8062 0.8116 0.8116 4.7714 4.7714 4.7716 4.7716 6.2586 6.2586 6.2672 6.2672 7.7260 7.7260 k = 0.3333 0.5774 0.0204 ( 9924 PWs) bands (ev): -13.9204 -13.9204 -13.9203 -13.9203 -13.0952 -13.0952 -12.9725 -12.9725 -12.9712 -12.9712 -12.9509 -12.9509 -5.1422 -5.1422 -5.1386 -5.1386 -3.1646 -3.1646 -2.9583 -2.9583 -2.8729 -2.8729 -2.7840 -2.7840 -1.8922 -1.8922 -1.8873 -1.8873 -0.8969 -0.8969 -0.6396 -0.6396 -0.5816 -0.5816 -0.4180 -0.4180 -0.3367 -0.3367 -0.0228 -0.0228 0.0404 0.0404 0.2794 0.2794 0.8061 0.8061 0.8115 0.8115 4.7711 4.7711 4.7713 4.7713 6.2592 6.2592 6.2678 6.2678 7.7265 7.7265 k = 0.3333 0.5774 0.0408 ( 9900 PWs) bands (ev): -13.9203 -13.9203 -13.9202 -13.9202 -13.0948 -13.0948 -12.9726 -12.9726 -12.9713 -12.9713 -12.9514 -12.9514 -5.1422 -5.1422 -5.1387 -5.1387 -3.1640 -3.1640 -2.9591 -2.9591 -2.8737 -2.8737 -2.7850 -2.7850 -1.8901 -1.8901 -1.8853 -1.8853 -0.8958 -0.8958 -0.6384 -0.6384 -0.5820 -0.5820 -0.4183 -0.4183 -0.3345 -0.3345 -0.0251 -0.0251 0.0381 0.0381 0.2786 0.2786 0.8058 0.8058 0.8112 0.8112 4.7701 4.7701 4.7703 4.7703 6.2612 6.2612 6.2698 6.2698 7.7281 7.7281 k = 0.3333 0.5774 0.0613 ( 9894 PWs) bands (ev): -13.9202 -13.9202 -13.9201 -13.9201 -13.0939 -13.0939 -12.9727 -12.9727 -12.9715 -12.9715 -12.9523 -12.9523 -5.1422 -5.1422 -5.1387 -5.1387 -3.1632 -3.1632 -2.9604 -2.9604 -2.8751 -2.8751 -2.7865 -2.7865 -1.8866 -1.8866 -1.8821 -1.8821 -0.8940 -0.8940 -0.6363 -0.6363 -0.5827 -0.5827 -0.4186 -0.4186 -0.3309 -0.3309 -0.0290 -0.0290 0.0344 0.0344 0.2772 0.2772 0.8053 0.8053 0.8107 0.8107 4.7686 4.7686 4.7688 4.7688 6.2643 6.2643 6.2730 6.2730 7.7308 7.7308 k = 0.3333 0.5774 0.0817 ( 9894 PWs) bands (ev): -13.9200 -13.9200 -13.9199 -13.9199 -13.0928 -13.0928 -12.9730 -12.9730 -12.9717 -12.9717 -12.9535 -12.9535 -5.1423 -5.1423 -5.1388 -5.1388 -3.1620 -3.1620 -2.9622 -2.9622 -2.8769 -2.8769 -2.7887 -2.7887 -1.8818 -1.8818 -1.8776 -1.8776 -0.8915 -0.8915 -0.6334 -0.6334 -0.5839 -0.5839 -0.4187 -0.4187 -0.3258 -0.3258 -0.0343 -0.0343 0.0292 0.0292 0.2752 0.2752 0.8047 0.8047 0.8101 0.8101 4.7664 4.7664 4.7666 4.7666 6.2686 6.2686 6.2774 6.2774 7.7346 7.7346 k = 0.3333 0.5774 0.1021 ( 9900 PWs) bands (ev): -13.9198 -13.9198 -13.9197 -13.9197 -13.0913 -13.0913 -12.9733 -12.9733 -12.9720 -12.9720 -12.9550 -12.9550 -5.1424 -5.1424 -5.1389 -5.1389 -3.1604 -3.1604 -2.9645 -2.9645 -2.8792 -2.8792 -2.7913 -2.7913 -1.8758 -1.8758 -1.8720 -1.8720 -0.8884 -0.8884 -0.6296 -0.6296 -0.5857 -0.5857 -0.4185 -0.4185 -0.3193 -0.3193 -0.0412 -0.0412 0.0227 0.0227 0.2725 0.2725 0.8039 0.8039 0.8092 0.8092 4.7638 4.7638 4.7640 4.7640 6.2739 6.2739 6.2828 6.2828 7.7395 7.7395 k = 0.3333 0.5774 0.1225 ( 9894 PWs) bands (ev): -13.9195 -13.9195 -13.9195 -13.9195 -13.0896 -13.0896 -12.9736 -12.9736 -12.9723 -12.9723 -12.9569 -12.9569 -5.1426 -5.1426 -5.1391 -5.1391 -3.1586 -3.1586 -2.9671 -2.9671 -2.8820 -2.8820 -2.7944 -2.7944 -1.8687 -1.8687 -1.8654 -1.8654 -0.8847 -0.8847 -0.6249 -0.6249 -0.5883 -0.5883 -0.4176 -0.4176 -0.3114 -0.3114 -0.0496 -0.0496 0.0148 0.0148 0.2690 0.2690 0.8030 0.8030 0.8082 0.8082 4.7608 4.7608 4.7609 4.7609 6.2801 6.2801 6.2891 6.2891 7.7455 7.7455 k = 0.3333 0.5774 0.1429 ( 9879 PWs) bands (ev): -13.9193 -13.9193 -13.9192 -13.9192 -13.0875 -13.0875 -12.9740 -12.9740 -12.9727 -12.9727 -12.9590 -12.9590 -5.1427 -5.1427 -5.1392 -5.1392 -3.1565 -3.1565 -2.9701 -2.9701 -2.8852 -2.8852 -2.7978 -2.7978 -1.8607 -1.8607 -1.8579 -1.8579 -0.8805 -0.8805 -0.6194 -0.6194 -0.5917 -0.5917 -0.4160 -0.4160 -0.3020 -0.3020 -0.0593 -0.0593 0.0056 0.0056 0.2646 0.2646 0.8019 0.8019 0.8071 0.8071 4.7575 4.7575 4.7576 4.7576 6.2871 6.2871 6.2963 6.2963 7.7527 7.7527 k = 0.3333 0.5774 0.1633 ( 9879 PWs) bands (ev): -13.9190 -13.9190 -13.9189 -13.9189 -13.0851 -13.0851 -12.9744 -12.9744 -12.9732 -12.9732 -12.9615 -12.9615 -5.1429 -5.1429 -5.1393 -5.1393 -3.1540 -3.1540 -2.9734 -2.9734 -2.8888 -2.8888 -2.8016 -2.8016 -1.8520 -1.8520 -1.8496 -1.8496 -0.8758 -0.8758 -0.6129 -0.6129 -0.5960 -0.5960 -0.4134 -0.4134 -0.2912 -0.2912 -0.0705 -0.0705 -0.0048 -0.0048 0.2592 0.2592 0.8007 0.8007 0.8058 0.8058 4.7540 4.7540 4.7540 4.7540 6.2946 6.2946 6.3040 6.3040 7.7611 7.7611 k = 0.3333 0.5774 0.1838 ( 9873 PWs) bands (ev): -13.9186 -13.9186 -13.9185 -13.9185 -13.0825 -13.0825 -12.9749 -12.9749 -12.9736 -12.9736 -12.9643 -12.9643 -5.1430 -5.1430 -5.1395 -5.1395 -3.1514 -3.1514 -2.9768 -2.9768 -2.8928 -2.8928 -2.8056 -2.8056 -1.8426 -1.8426 -1.8407 -1.8407 -0.8706 -0.8706 -0.6055 -0.6055 -0.6013 -0.6013 -0.4098 -0.4098 -0.2789 -0.2789 -0.0829 -0.0829 -0.0162 -0.0162 0.2528 0.2528 0.7995 0.7995 0.8044 0.8044 4.7503 4.7503 4.7503 4.7503 6.3026 6.3026 6.3122 6.3122 7.7707 7.7707 k = 0.3333 0.5774 0.2042 ( 9867 PWs) bands (ev): -13.9183 -13.9183 -13.9182 -13.9182 -13.0795 -13.0795 -12.9754 -12.9754 -12.9741 -12.9741 -12.9673 -12.9673 -5.1432 -5.1432 -5.1397 -5.1397 -3.1485 -3.1485 -2.9804 -2.9804 -2.8970 -2.8970 -2.8097 -2.8097 -1.8328 -1.8328 -1.8313 -1.8313 -0.8651 -0.8651 -0.6076 -0.6076 -0.5971 -0.5971 -0.4050 -0.4050 -0.2652 -0.2652 -0.0966 -0.0966 -0.0287 -0.0287 0.2451 0.2451 0.7981 0.7981 0.8029 0.8029 4.7466 4.7466 4.7467 4.7467 6.3108 6.3108 6.3206 6.3206 7.7815 7.7815 k = 0.3333 0.5774 0.2246 ( 9870 PWs) bands (ev): -13.9179 -13.9179 -13.9178 -13.9178 -13.0763 -13.0763 -12.9759 -12.9759 -12.9746 -12.9746 -12.9706 -12.9706 -5.1434 -5.1434 -5.1399 -5.1399 -3.1453 -3.1453 -2.9841 -2.9841 -2.9014 -2.9014 -2.8139 -2.8139 -1.8228 -1.8228 -1.8217 -1.8217 -0.8593 -0.8593 -0.6147 -0.6147 -0.5878 -0.5878 -0.3991 -0.3991 -0.2501 -0.2501 -0.1114 -0.1114 -0.0420 -0.0420 0.2363 0.2363 0.7968 0.7968 0.8014 0.8014 4.7430 4.7430 4.7431 4.7431 6.3191 6.3191 6.3291 6.3291 7.7936 7.7936 k = 0.3333 0.5774 0.2450 ( 9858 PWs) bands (ev): -13.9175 -13.9175 -13.9174 -13.9174 -13.0729 -13.0729 -12.9764 -12.9764 -12.9751 -12.9751 -12.9742 -12.9742 -5.1436 -5.1436 -5.1400 -5.1400 -3.1421 -3.1421 -2.9878 -2.9878 -2.9060 -2.9060 -2.8180 -2.8180 -1.8128 -1.8128 -1.8120 -1.8120 -0.8531 -0.8531 -0.6226 -0.6226 -0.5776 -0.5776 -0.3921 -0.3921 -0.2339 -0.2339 -0.1272 -0.1272 -0.0560 -0.0560 0.2261 0.2261 0.7954 0.7954 0.7998 0.7998 4.7394 4.7394 4.7396 4.7396 6.3273 6.3273 6.3376 6.3376 7.8070 7.8070 k = 0.3333 0.5774 0.2654 ( 9846 PWs) bands (ev): -13.9172 -13.9172 -13.9171 -13.9171 -13.0693 -13.0693 -12.9780 -12.9780 -12.9769 -12.9769 -12.9756 -12.9756 -5.1437 -5.1437 -5.1402 -5.1402 -3.1387 -3.1387 -2.9914 -2.9914 -2.9107 -2.9107 -2.8221 -2.8221 -1.8029 -1.8029 -1.8024 -1.8024 -0.8468 -0.8468 -0.6310 -0.6310 -0.5665 -0.5665 -0.3841 -0.3841 -0.2167 -0.2167 -0.1439 -0.1439 -0.0704 -0.0704 0.2146 0.2146 0.7941 0.7941 0.7983 0.7983 4.7361 4.7361 4.7363 4.7363 6.3353 6.3353 6.3458 6.3458 7.8215 7.8215 k = 0.3333 0.5774 0.2858 ( 9852 PWs) bands (ev): -13.9168 -13.9168 -13.9167 -13.9167 -13.0654 -13.0654 -12.9820 -12.9820 -12.9774 -12.9774 -12.9761 -12.9761 -5.1439 -5.1439 -5.1404 -5.1404 -3.1353 -3.1353 -2.9949 -2.9949 -2.9154 -2.9154 -2.8259 -2.8259 -1.7933 -1.7933 -1.7930 -1.7930 -0.8402 -0.8402 -0.6398 -0.6398 -0.5545 -0.5545 -0.3750 -0.3750 -0.1990 -0.1990 -0.1613 -0.1613 -0.0847 -0.0847 0.2018 0.2018 0.7928 0.7928 0.7968 0.7968 4.7331 4.7331 4.7333 4.7333 6.3429 6.3429 6.3536 6.3536 7.8372 7.8372 k = 0.3333 0.5774 0.3063 ( 9867 PWs) bands (ev): -13.9165 -13.9165 -13.9164 -13.9164 -13.0613 -13.0613 -12.9861 -12.9861 -12.9779 -12.9779 -12.9766 -12.9766 -5.1441 -5.1441 -5.1405 -5.1405 -3.1319 -3.1319 -2.9982 -2.9982 -2.9200 -2.9200 -2.8296 -2.8296 -1.7843 -1.7843 -1.7841 -1.7841 -0.8336 -0.8336 -0.6489 -0.6489 -0.5417 -0.5417 -0.3649 -0.3649 -0.1821 -0.1821 -0.1793 -0.1793 -0.0977 -0.0977 0.1876 0.1876 0.7916 0.7916 0.7953 0.7953 4.7302 4.7302 4.7305 4.7305 6.3499 6.3499 6.3609 6.3609 7.8540 7.8540 k = 0.3333 0.5774 0.3267 ( 9873 PWs) bands (ev): -13.9162 -13.9162 -13.9161 -13.9161 -13.0571 -13.0571 -12.9905 -12.9905 -12.9783 -12.9783 -12.9770 -12.9770 -5.1442 -5.1442 -5.1407 -5.1407 -3.1285 -3.1285 -3.0013 -3.0013 -2.9244 -2.9244 -2.8329 -2.8329 -1.7759 -1.7759 -1.7758 -1.7758 -0.8269 -0.8269 -0.6580 -0.6580 -0.5284 -0.5284 -0.3539 -0.3539 -0.1975 -0.1975 -0.1691 -0.1691 -0.1064 -0.1064 0.1722 0.1722 0.7904 0.7904 0.7939 0.7939 4.7278 4.7278 4.7281 4.7281 6.3564 6.3564 6.3675 6.3675 7.8717 7.8717 k = 0.3333 0.5774 0.3471 ( 9846 PWs) bands (ev): -13.9159 -13.9159 -13.9158 -13.9158 -13.0526 -13.0526 -12.9950 -12.9950 -12.9787 -12.9787 -12.9774 -12.9774 -5.1444 -5.1444 -5.1408 -5.1408 -3.1253 -3.1253 -3.0041 -3.0041 -2.9285 -2.9285 -2.8360 -2.8360 -1.7682 -1.7682 -1.7682 -1.7682 -0.8203 -0.8203 -0.6669 -0.6669 -0.5146 -0.5146 -0.3419 -0.3419 -0.2158 -0.2158 -0.1663 -0.1663 -0.1046 -0.1046 0.1556 0.1556 0.7894 0.7894 0.7927 0.7927 4.7256 4.7256 4.7260 4.7260 6.3622 6.3622 6.3735 6.3735 7.8903 7.8903 k = 0.3333 0.5774 0.3675 ( 9846 PWs) bands (ev): -13.9156 -13.9156 -13.9155 -13.9155 -13.0481 -13.0481 -12.9996 -12.9996 -12.9791 -12.9791 -12.9778 -12.9778 -5.1445 -5.1445 -5.1409 -5.1409 -3.1224 -3.1224 -3.0065 -3.0065 -2.9322 -2.9322 -2.8386 -2.8386 -1.7616 -1.7616 -1.7616 -1.7616 -0.8139 -0.8139 -0.6754 -0.6754 -0.5007 -0.5007 -0.3291 -0.3291 -0.2336 -0.2336 -0.1747 -0.1747 -0.0913 -0.0913 0.1379 0.1379 0.7885 0.7885 0.7916 0.7916 4.7238 4.7238 4.7242 4.7242 6.3672 6.3672 6.3787 6.3787 7.9095 7.9095 k = 0.3333 0.5774 0.3879 ( 9843 PWs) bands (ev): -13.9154 -13.9154 -13.9153 -13.9153 -13.0434 -13.0434 -13.0044 -13.0044 -12.9794 -12.9794 -12.9781 -12.9781 -5.1446 -5.1446 -5.1410 -5.1410 -3.1199 -3.1199 -3.0087 -3.0087 -2.9354 -2.9354 -2.8408 -2.8408 -1.7559 -1.7559 -1.7559 -1.7559 -0.8079 -0.8079 -0.6833 -0.6833 -0.4872 -0.4872 -0.3155 -0.3155 -0.2504 -0.2504 -0.1885 -0.1885 -0.0726 -0.0726 0.1194 0.1194 0.7877 0.7877 0.7906 0.7906 4.7223 4.7223 4.7227 4.7227 6.3714 6.3714 6.3830 6.3830 7.9291 7.9291 k = 0.3333 0.5774 0.4084 ( 9855 PWs) bands (ev): -13.9152 -13.9152 -13.9152 -13.9152 -13.0387 -13.0387 -13.0092 -13.0092 -12.9796 -12.9796 -12.9783 -12.9783 -5.1447 -5.1447 -5.1411 -5.1411 -3.1177 -3.1177 -3.0103 -3.0103 -2.9380 -2.9380 -2.8425 -2.8425 -1.7515 -1.7515 -1.7514 -1.7514 -0.8026 -0.8026 -0.6901 -0.6901 -0.4747 -0.4747 -0.3011 -0.3011 -0.2656 -0.2656 -0.2042 -0.2042 -0.0523 -0.0523 0.1006 0.1006 0.7871 0.7871 0.7899 0.7899 4.7211 4.7211 4.7216 4.7216 6.3746 6.3746 6.3864 6.3864 7.9490 7.9490 k = 0.3333 0.5774 0.4288 ( 9837 PWs) bands (ev): -13.9151 -13.9151 -13.9150 -13.9150 -13.0338 -13.0338 -13.0141 -13.0141 -12.9798 -12.9798 -12.9785 -12.9785 -5.1447 -5.1447 -5.1412 -5.1412 -3.1161 -3.1161 -3.0116 -3.0116 -2.9400 -2.9400 -2.8438 -2.8438 -1.7482 -1.7482 -1.7481 -1.7481 -0.7983 -0.7983 -0.6955 -0.6955 -0.4642 -0.4642 -0.2860 -0.2860 -0.2780 -0.2780 -0.2207 -0.2207 -0.0326 -0.0326 0.0823 0.0823 0.7867 0.7867 0.7893 0.7893 4.7203 4.7203 4.7208 4.7208 6.3770 6.3770 6.3888 6.3888 7.9687 7.9687 k = 0.3333 0.5774 0.4492 ( 9834 PWs) bands (ev): -13.9150 -13.9150 -13.9150 -13.9150 -13.0289 -13.0289 -13.0190 -13.0190 -12.9799 -12.9799 -12.9786 -12.9786 -5.1448 -5.1448 -5.1412 -5.1412 -3.1151 -3.1151 -3.0123 -3.0123 -2.9412 -2.9412 -2.8445 -2.8445 -1.7463 -1.7463 -1.7462 -1.7462 -0.7955 -0.7955 -0.6990 -0.6990 -0.4571 -0.4571 -0.2863 -0.2863 -0.2705 -0.2705 -0.2373 -0.2373 -0.0161 -0.0161 0.0669 0.0669 0.7864 0.7864 0.7890 0.7890 4.7198 4.7198 4.7203 4.7203 6.3784 6.3784 6.3903 6.3903 7.9878 7.9878 k = 0.3333 0.5774 0.4696 ( 9828 PWs) bands (ev): -13.9150 -13.9150 -13.9149 -13.9149 -13.0245 -13.0245 -13.0234 -13.0234 -12.9799 -12.9799 -12.9786 -12.9786 -5.1448 -5.1448 -5.1412 -5.1412 -3.1148 -3.1148 -3.0126 -3.0126 -2.9416 -2.9416 -2.8448 -2.8448 -1.7456 -1.7456 -1.7455 -1.7455 -0.7945 -0.7945 -0.7002 -0.7002 -0.4545 -0.4545 -0.2892 -0.2892 -0.2568 -0.2568 -0.2513 -0.2513 -0.0089 -0.0089 0.0600 0.0600 0.7863 0.7863 0.7889 0.7889 4.7197 4.7197 4.7201 4.7201 6.3789 6.3789 6.3908 6.3908 8.0017 8.0017 Writing output data file BBr3.save init_run : 1.51s CPU 11.70s WALL ( 1 calls) electrons : 1153.59s CPU 1166.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.11s WALL ( 1 calls) potinit : 0.40s CPU 1.50s WALL ( 1 calls) Called by electrons: c_bands : 1153.57s CPU 1166.02s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.87s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.07s CPU 0.58s WALL ( 1 calls) newd : 0.28s CPU 0.45s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.14s WALL ( 236 calls) cegterg : 1100.04s CPU 1109.46s WALL ( 936 calls) Called by sum_band: Called by *egterg: h_psi : 548.50s CPU 559.09s WALL ( 18419 calls) s_psi : 23.65s CPU 23.92s WALL ( 18419 calls) g_psi : 1.38s CPU 1.39s WALL ( 17247 calls) cdiaghg : 359.88s CPU 355.59s WALL ( 17483 calls) cegterg:over : 86.76s CPU 84.84s WALL ( 17247 calls) cegterg:upda : 31.15s CPU 36.78s WALL ( 17247 calls) cegterg:last : 18.33s CPU 18.93s WALL ( 1644 calls) Called by h_psi: h_psi:vloc : 482.31s CPU 491.01s WALL ( 18419 calls) h_psi:vnl : 65.38s CPU 66.56s WALL ( 18419 calls) add_vuspsi : 18.79s CPU 21.72s WALL ( 18419 calls) General routines calbec : 46.51s CPU 44.68s WALL ( 18419 calls) fft : 0.32s CPU 1.30s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 454.16s CPU 460.20s WALL ( 1159268 calls) interpolate : 0.14s CPU 0.15s WALL ( 4 calls) davcio : 0.03s CPU 1.73s WALL ( 472 calls) Parallel routines fft_scatter : 251.74s CPU 255.35s WALL ( 1159291 calls) PWSCF : 20m21.39s CPU 22m56.44s WALL This run was terminated on: 6:51:14 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=