Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:56:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 28 8 2265 1086 160 Max 46 29 9 2274 1105 168 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: /users/gautes/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: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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 and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E 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 0.1568627 -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 0.2941176 -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 0.2525252 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 0.1086956), 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 0.1568627 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 0.2941176 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 0.2525252 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 0.26 Mb ( 292, 58) NL pseudopotentials 0.25 Mb ( 146, 112) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2272) G-vector shells 0.01 Mb ( 1092) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 292, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) 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: 1 eigenvalues not converged total cpu time spent up to now is 9.1 secs Computing kpt #: 2 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 16.5 secs Computing kpt #: 3 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 23.9 secs Computing kpt #: 4 total cpu time spent up to now is 30.2 secs Computing kpt #: 5 total cpu time spent up to now is 36.2 secs Computing kpt #: 6 total cpu time spent up to now is 39.3 secs Computing kpt #: 7 total cpu time spent up to now is 41.9 secs Computing kpt #: 8 total cpu time spent up to now is 44.2 secs Computing kpt #: 9 total cpu time spent up to now is 46.6 secs Computing kpt #: 10 total cpu time spent up to now is 49.2 secs Computing kpt #: 11 total cpu time spent up to now is 51.4 secs Computing kpt #: 12 total cpu time spent up to now is 53.8 secs Computing kpt #: 13 total cpu time spent up to now is 56.2 secs Computing kpt #: 14 total cpu time spent up to now is 58.2 secs Computing kpt #: 15 total cpu time spent up to now is 60.2 secs Computing kpt #: 16 total cpu time spent up to now is 62.4 secs Computing kpt #: 17 total cpu time spent up to now is 64.5 secs Computing kpt #: 18 total cpu time spent up to now is 66.6 secs Computing kpt #: 19 total cpu time spent up to now is 68.7 secs Computing kpt #: 20 total cpu time spent up to now is 70.8 secs Computing kpt #: 21 total cpu time spent up to now is 72.7 secs Computing kpt #: 22 total cpu time spent up to now is 74.9 secs Computing kpt #: 23 total cpu time spent up to now is 76.9 secs Computing kpt #: 24 total cpu time spent up to now is 79.2 secs Computing kpt #: 25 total cpu time spent up to now is 81.6 secs Computing kpt #: 26 total cpu time spent up to now is 84.3 secs Computing kpt #: 27 total cpu time spent up to now is 86.9 secs Computing kpt #: 28 total cpu time spent up to now is 89.1 secs Computing kpt #: 29 total cpu time spent up to now is 91.2 secs Computing kpt #: 30 total cpu time spent up to now is 93.4 secs Computing kpt #: 31 total cpu time spent up to now is 95.6 secs Computing kpt #: 32 total cpu time spent up to now is 97.3 secs Computing kpt #: 33 total cpu time spent up to now is 99.4 secs Computing kpt #: 34 total cpu time spent up to now is 101.9 secs Computing kpt #: 35 total cpu time spent up to now is 104.2 secs Computing kpt #: 36 total cpu time spent up to now is 106.8 secs Computing kpt #: 37 total cpu time spent up to now is 109.2 secs Computing kpt #: 38 total cpu time spent up to now is 111.5 secs Computing kpt #: 39 total cpu time spent up to now is 113.9 secs Computing kpt #: 40 total cpu time spent up to now is 116.4 secs Computing kpt #: 41 total cpu time spent up to now is 118.8 secs Computing kpt #: 42 total cpu time spent up to now is 121.1 secs Computing kpt #: 43 total cpu time spent up to now is 123.4 secs Computing kpt #: 44 total cpu time spent up to now is 125.9 secs Computing kpt #: 45 total cpu time spent up to now is 128.3 secs Computing kpt #: 46 total cpu time spent up to now is 130.9 secs Computing kpt #: 47 total cpu time spent up to now is 133.0 secs Computing kpt #: 48 total cpu time spent up to now is 135.7 secs Computing kpt #: 49 total cpu time spent up to now is 138.4 secs Computing kpt #: 50 total cpu time spent up to now is 141.1 secs Computing kpt #: 51 total cpu time spent up to now is 143.5 secs Computing kpt #: 52 total cpu time spent up to now is 146.3 secs Computing kpt #: 53 total cpu time spent up to now is 149.2 secs Computing kpt #: 54 total cpu time spent up to now is 151.9 secs Computing kpt #: 55 total cpu time spent up to now is 154.6 secs Computing kpt #: 56 total cpu time spent up to now is 157.0 secs Computing kpt #: 57 total cpu time spent up to now is 159.4 secs Computing kpt #: 58 total cpu time spent up to now is 161.8 secs Computing kpt #: 59 total cpu time spent up to now is 164.3 secs Computing kpt #: 60 total cpu time spent up to now is 166.6 secs Computing kpt #: 61 total cpu time spent up to now is 168.3 secs Computing kpt #: 62 total cpu time spent up to now is 169.7 secs Computing kpt #: 63 total cpu time spent up to now is 171.8 secs Computing kpt #: 64 total cpu time spent up to now is 173.8 secs Computing kpt #: 65 total cpu time spent up to now is 176.1 secs Computing kpt #: 66 total cpu time spent up to now is 178.0 secs Computing kpt #: 67 total cpu time spent up to now is 179.9 secs Computing kpt #: 68 total cpu time spent up to now is 181.7 secs Computing kpt #: 69 total cpu time spent up to now is 184.0 secs Computing kpt #: 70 total cpu time spent up to now is 186.0 secs Computing kpt #: 71 total cpu time spent up to now is 188.2 secs Computing kpt #: 72 total cpu time spent up to now is 190.4 secs Computing kpt #: 73 total cpu time spent up to now is 192.6 secs Computing kpt #: 74 total cpu time spent up to now is 195.0 secs Computing kpt #: 75 total cpu time spent up to now is 197.4 secs Computing kpt #: 76 total cpu time spent up to now is 199.6 secs Computing kpt #: 77 total cpu time spent up to now is 202.1 secs Computing kpt #: 78 total cpu time spent up to now is 205.5 secs Computing kpt #: 79 total cpu time spent up to now is 210.2 secs Computing kpt #: 80 total cpu time spent up to now is 215.8 secs Computing kpt #: 81 total cpu time spent up to now is 221.4 secs Computing kpt #: 82 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 228.2 secs Computing kpt #: 83 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 235.7 secs Computing kpt #: 84 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 242.5 secs Computing kpt #: 85 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 249.0 secs Computing kpt #: 86 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 256.1 secs Computing kpt #: 87 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 262.9 secs Computing kpt #: 88 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 270.1 secs Computing kpt #: 89 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 277.4 secs Computing kpt #: 90 total cpu time spent up to now is 284.5 secs Computing kpt #: 91 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 291.4 secs Computing kpt #: 92 total cpu time spent up to now is 297.7 secs Computing kpt #: 93 total cpu time spent up to now is 300.8 secs Computing kpt #: 94 total cpu time spent up to now is 304.0 secs Computing kpt #: 95 total cpu time spent up to now is 307.3 secs Computing kpt #: 96 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 314.9 secs Computing kpt #: 97 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 322.5 secs Computing kpt #: 98 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 330.1 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 337.7 secs Computing kpt #: 100 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 345.1 secs Computing kpt #: 101 total cpu time spent up to now is 351.5 secs Computing kpt #: 102 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 359.1 secs Computing kpt #: 103 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 364.5 secs Computing kpt #: 104 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 371.6 secs Computing kpt #: 105 total cpu time spent up to now is 377.0 secs Computing kpt #: 106 total cpu time spent up to now is 380.1 secs Computing kpt #: 107 total cpu time spent up to now is 383.2 secs Computing kpt #: 108 total cpu time spent up to now is 388.8 secs Computing kpt #: 109 total cpu time spent up to now is 394.5 secs Computing kpt #: 110 total cpu time spent up to now is 400.4 secs Computing kpt #: 111 total cpu time spent up to now is 406.5 secs Computing kpt #: 112 total cpu time spent up to now is 412.0 secs Computing kpt #: 113 total cpu time spent up to now is 416.8 secs Computing kpt #: 114 total cpu time spent up to now is 421.5 secs Computing kpt #: 115 total cpu time spent up to now is 425.0 secs Computing kpt #: 116 total cpu time spent up to now is 430.0 secs Computing kpt #: 117 total cpu time spent up to now is 432.8 secs Computing kpt #: 118 total cpu time spent up to now is 435.6 secs Computing kpt #: 119 total cpu time spent up to now is 438.4 secs Computing kpt #: 120 total cpu time spent up to now is 441.1 secs Computing kpt #: 121 total cpu time spent up to now is 443.7 secs Computing kpt #: 122 total cpu time spent up to now is 446.6 secs Computing kpt #: 123 total cpu time spent up to now is 449.4 secs Computing kpt #: 124 total cpu time spent up to now is 452.5 secs Computing kpt #: 125 total cpu time spent up to now is 455.0 secs Computing kpt #: 126 total cpu time spent up to now is 457.4 secs Computing kpt #: 127 total cpu time spent up to now is 460.0 secs Computing kpt #: 128 total cpu time spent up to now is 462.6 secs Computing kpt #: 129 total cpu time spent up to now is 465.3 secs Computing kpt #: 130 total cpu time spent up to now is 468.2 secs Computing kpt #: 131 total cpu time spent up to now is 470.8 secs Computing kpt #: 132 total cpu time spent up to now is 473.0 secs Computing kpt #: 133 total cpu time spent up to now is 476.0 secs Computing kpt #: 134 total cpu time spent up to now is 478.8 secs Computing kpt #: 135 total cpu time spent up to now is 481.7 secs Computing kpt #: 136 total cpu time spent up to now is 483.9 secs Computing kpt #: 137 total cpu time spent up to now is 485.9 secs Computing kpt #: 138 total cpu time spent up to now is 488.9 secs Computing kpt #: 139 total cpu time spent up to now is 492.4 secs Computing kpt #: 140 total cpu time spent up to now is 495.2 secs Computing kpt #: 141 total cpu time spent up to now is 498.3 secs Computing kpt #: 142 total cpu time spent up to now is 501.2 secs Computing kpt #: 143 total cpu time spent up to now is 503.6 secs Computing kpt #: 144 total cpu time spent up to now is 506.8 secs Computing kpt #: 145 total cpu time spent up to now is 509.5 secs Computing kpt #: 146 total cpu time spent up to now is 512.2 secs Computing kpt #: 147 total cpu time spent up to now is 515.2 secs Computing kpt #: 148 total cpu time spent up to now is 518.1 secs Computing kpt #: 149 total cpu time spent up to now is 520.5 secs Computing kpt #: 150 total cpu time spent up to now is 523.1 secs Computing kpt #: 151 total cpu time spent up to now is 525.8 secs Computing kpt #: 152 total cpu time spent up to now is 528.8 secs Computing kpt #: 153 total cpu time spent up to now is 531.7 secs Computing kpt #: 154 total cpu time spent up to now is 534.5 secs Computing kpt #: 155 total cpu time spent up to now is 537.7 secs Computing kpt #: 156 total cpu time spent up to now is 541.6 secs Computing kpt #: 157 total cpu time spent up to now is 544.1 secs Computing kpt #: 158 total cpu time spent up to now is 547.2 secs Computing kpt #: 159 total cpu time spent up to now is 550.4 secs Computing kpt #: 160 total cpu time spent up to now is 554.5 secs Computing kpt #: 161 total cpu time spent up to now is 557.6 secs Computing kpt #: 162 total cpu time spent up to now is 561.6 secs Computing kpt #: 163 total cpu time spent up to now is 565.5 secs Computing kpt #: 164 total cpu time spent up to now is 569.6 secs Computing kpt #: 165 total cpu time spent up to now is 573.8 secs Computing kpt #: 166 total cpu time spent up to now is 578.2 secs Computing kpt #: 167 total cpu time spent up to now is 584.5 secs Computing kpt #: 168 total cpu time spent up to now is 589.5 secs Computing kpt #: 169 total cpu time spent up to now is 594.7 secs Computing kpt #: 170 total cpu time spent up to now is 600.3 secs Computing kpt #: 171 total cpu time spent up to now is 606.1 secs Computing kpt #: 172 total cpu time spent up to now is 611.6 secs Computing kpt #: 173 total cpu time spent up to now is 616.7 secs Computing kpt #: 174 total cpu time spent up to now is 622.2 secs Computing kpt #: 175 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 629.4 secs Computing kpt #: 176 total cpu time spent up to now is 632.5 secs Computing kpt #: 177 total cpu time spent up to now is 635.5 secs Computing kpt #: 178 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 643.2 secs Computing kpt #: 179 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 650.7 secs Computing kpt #: 180 total cpu time spent up to now is 655.9 secs Computing kpt #: 181 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 663.1 secs Computing kpt #: 182 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 670.8 secs Computing kpt #: 183 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 678.0 secs Computing kpt #: 184 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 685.6 secs Computing kpt #: 185 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 692.0 secs Computing kpt #: 186 total cpu time spent up to now is 695.2 secs Computing kpt #: 187 total cpu time spent up to now is 698.7 secs Computing kpt #: 188 total cpu time spent up to now is 701.9 secs Computing kpt #: 189 total cpu time spent up to now is 703.8 secs Computing kpt #: 190 total cpu time spent up to now is 706.0 secs Computing kpt #: 191 total cpu time spent up to now is 708.5 secs Computing kpt #: 192 total cpu time spent up to now is 711.0 secs Computing kpt #: 193 total cpu time spent up to now is 713.5 secs Computing kpt #: 194 total cpu time spent up to now is 716.0 secs Computing kpt #: 195 total cpu time spent up to now is 718.7 secs Computing kpt #: 196 total cpu time spent up to now is 721.3 secs Computing kpt #: 197 total cpu time spent up to now is 723.7 secs Computing kpt #: 198 total cpu time spent up to now is 726.2 secs Computing kpt #: 199 total cpu time spent up to now is 729.2 secs Computing kpt #: 200 total cpu time spent up to now is 731.7 secs Computing kpt #: 201 total cpu time spent up to now is 734.0 secs Computing kpt #: 202 total cpu time spent up to now is 736.5 secs Computing kpt #: 203 total cpu time spent up to now is 739.3 secs Computing kpt #: 204 total cpu time spent up to now is 741.5 secs Computing kpt #: 205 total cpu time spent up to now is 744.2 secs Computing kpt #: 206 total cpu time spent up to now is 747.0 secs Computing kpt #: 207 total cpu time spent up to now is 749.7 secs Computing kpt #: 208 total cpu time spent up to now is 752.6 secs Computing kpt #: 209 total cpu time spent up to now is 755.2 secs Computing kpt #: 210 total cpu time spent up to now is 757.6 secs Computing kpt #: 211 total cpu time spent up to now is 759.7 secs Computing kpt #: 212 total cpu time spent up to now is 762.1 secs Computing kpt #: 213 total cpu time spent up to now is 764.7 secs Computing kpt #: 214 total cpu time spent up to now is 767.2 secs Computing kpt #: 215 total cpu time spent up to now is 769.8 secs Computing kpt #: 216 total cpu time spent up to now is 772.5 secs Computing kpt #: 217 total cpu time spent up to now is 775.2 secs Computing kpt #: 218 total cpu time spent up to now is 777.8 secs Computing kpt #: 219 total cpu time spent up to now is 780.2 secs Computing kpt #: 220 total cpu time spent up to now is 782.9 secs Computing kpt #: 221 total cpu time spent up to now is 785.7 secs Computing kpt #: 222 total cpu time spent up to now is 788.3 secs Computing kpt #: 223 total cpu time spent up to now is 790.9 secs Computing kpt #: 224 total cpu time spent up to now is 793.6 secs Computing kpt #: 225 total cpu time spent up to now is 796.1 secs Computing kpt #: 226 total cpu time spent up to now is 798.5 secs Computing kpt #: 227 total cpu time spent up to now is 801.0 secs Computing kpt #: 228 total cpu time spent up to now is 803.5 secs Computing kpt #: 229 total cpu time spent up to now is 806.0 secs Computing kpt #: 230 total cpu time spent up to now is 808.5 secs Computing kpt #: 231 total cpu time spent up to now is 811.0 secs Computing kpt #: 232 total cpu time spent up to now is 813.6 secs Computing kpt #: 233 total cpu time spent up to now is 816.4 secs Computing kpt #: 234 total cpu time spent up to now is 819.2 secs Computing kpt #: 235 total cpu time spent up to now is 821.7 secs Computing kpt #: 236 total cpu time spent up to now is 826.6 secs ethr = 2.08E-08, avg # of iterations = 42.1 total cpu time spent up to now is 826.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9875 PWs) bands (ev): -14.1277 -14.1277 -13.9077 -13.9077 -12.9296 -12.9296 -12.9283 -12.9283 -12.9083 -12.9083 -12.9073 -12.9073 -5.4026 -5.4026 -5.3313 -5.3313 -3.2073 -3.2073 -3.1162 -3.1162 -3.0076 -3.0076 -2.9172 -2.9172 -2.5826 -2.5826 -1.0006 -1.0006 -0.3533 -0.3533 -0.2082 -0.2082 -0.2029 -0.2029 -0.0946 -0.0946 -0.0336 -0.0336 -0.0197 -0.0197 0.1503 0.1503 0.1943 0.1943 0.2910 0.2910 0.4868 0.4868 4.4175 4.4175 4.5786 4.5786 5.8037 5.8037 6.9115 6.9115 8.0831 8.0848 k = 0.0172 0.0100-0.0000 ( 9883 PWs) bands (ev): -14.1273 -14.1273 -13.9076 -13.9076 -12.9301 -12.9301 -12.9288 -12.9288 -12.9081 -12.9081 -12.9072 -12.9072 -5.4021 -5.4021 -5.3308 -5.3308 -3.2070 -3.2070 -3.1160 -3.1160 -3.0071 -3.0071 -2.9169 -2.9169 -2.5818 -2.5818 -1.0022 -1.0022 -0.3533 -0.3533 -0.2235 -0.2235 -0.1880 -0.1880 -0.0978 -0.0978 -0.0303 -0.0303 -0.0217 -0.0217 0.1514 0.1514 0.1938 0.1938 0.2904 0.2904 0.4852 0.4852 4.4183 4.4183 4.5792 4.5792 5.8076 5.8076 6.9131 6.9131 8.0802 8.0802 k = 0.0345 0.0199-0.0000 ( 9883 PWs) bands (ev): -14.1263 -14.1263 -13.9072 -13.9072 -12.9315 -12.9315 -12.9303 -12.9303 -12.9080 -12.9080 -12.9067 -12.9067 -5.4005 -5.4005 -5.3295 -5.3295 -3.2061 -3.2061 -3.1154 -3.1154 -3.0057 -3.0057 -2.9158 -2.9158 -2.5793 -2.5793 -1.0070 -1.0070 -0.3535 -0.3535 -0.2412 -0.2412 -0.1713 -0.1713 -0.1056 -0.1056 -0.0278 -0.0278 -0.0220 -0.0220 0.1543 0.1543 0.1922 0.1922 0.2889 0.2889 0.4803 0.4803 4.4205 4.4205 4.5812 4.5812 5.8193 5.8193 6.9179 6.9179 8.0693 8.0693 k = 0.0517 0.0299-0.0000 ( 9875 PWs) bands (ev): -14.1246 -14.1246 -13.9066 -13.9066 -12.9340 -12.9340 -12.9323 -12.9323 -12.9081 -12.9081 -12.9058 -12.9058 -5.3978 -5.3978 -5.3272 -5.3272 -3.2045 -3.2045 -3.1145 -3.1145 -3.0032 -3.0032 -2.9139 -2.9139 -2.5753 -2.5753 -1.0148 -1.0148 -0.3539 -0.3539 -0.2588 -0.2588 -0.1560 -0.1560 -0.1153 -0.1153 -0.0362 -0.0362 -0.0119 -0.0119 0.1573 0.1573 0.1896 0.1896 0.2877 0.2877 0.4728 0.4728 4.4242 4.4242 4.5845 4.5845 5.8384 5.8384 6.9253 6.9253 8.0511 8.0511 k = 0.0690 0.0398-0.0000 ( 9877 PWs) bands (ev): -14.1222 -14.1222 -13.9057 -13.9057 -12.9375 -12.9375 -12.9348 -12.9348 -12.9086 -12.9086 -12.9046 -12.9046 -5.3940 -5.3940 -5.3241 -5.3241 -3.2026 -3.2026 -3.1132 -3.1132 -2.9996 -2.9996 -2.9113 -2.9113 -2.5696 -2.5696 -1.0257 -1.0257 -0.3551 -0.3551 -0.2761 -0.2761 -0.1433 -0.1433 -0.1253 -0.1253 -0.0457 -0.0457 -0.0017 -0.0017 0.1583 0.1583 0.1858 0.1858 0.2883 0.2883 0.4634 0.4634 4.4293 4.4293 4.5891 4.5891 5.8647 5.8647 6.9345 6.9345 8.0145 8.0145 k = 0.0862 0.0498-0.0000 ( 9867 PWs) bands (ev): -14.1191 -14.1191 -13.9046 -13.9046 -12.9417 -12.9417 -12.9376 -12.9376 -12.9094 -12.9094 -12.9035 -12.9035 -5.3893 -5.3893 -5.3201 -5.3201 -3.2003 -3.2003 -3.1115 -3.1115 -2.9950 -2.9950 -2.9078 -2.9078 -2.5624 -2.5624 -1.0396 -1.0396 -0.3576 -0.3576 -0.2927 -0.2927 -0.1373 -0.1373 -0.1331 -0.1331 -0.0532 -0.0532 0.0074 0.0074 0.1553 0.1553 0.1809 0.1809 0.2927 0.2927 0.4531 0.4531 4.4358 4.4358 4.5948 4.5948 5.8976 5.8976 6.9446 6.9446 7.9510 7.9510 k = 0.1034 0.0597-0.0000 ( 9871 PWs) bands (ev): -14.1154 -14.1154 -13.9033 -13.9033 -12.9466 -12.9466 -12.9406 -12.9406 -12.9105 -12.9105 -12.9023 -12.9023 -5.3836 -5.3836 -5.3153 -5.3153 -3.1979 -3.1979 -3.1096 -3.1096 -2.9892 -2.9892 -2.9034 -2.9034 -2.5535 -2.5535 -1.0563 -1.0563 -0.3618 -0.3618 -0.3083 -0.3083 -0.1465 -0.1465 -0.1334 -0.1334 -0.0555 -0.0555 0.0143 0.0143 0.1473 0.1473 0.1748 0.1748 0.3018 0.3018 0.4434 0.4434 4.4436 4.4436 4.6017 4.6017 5.9366 5.9366 6.9543 6.9543 7.8841 7.8841 k = 0.1207 0.0697-0.0000 ( 9873 PWs) bands (ev): -14.1111 -14.1111 -13.9019 -13.9019 -12.9520 -12.9520 -12.9439 -12.9439 -12.9122 -12.9122 -12.9012 -12.9012 -5.3770 -5.3770 -5.3097 -5.3097 -3.1956 -3.1956 -3.1072 -3.1072 -2.9823 -2.9823 -2.8981 -2.8981 -2.5431 -2.5431 -1.0757 -1.0757 -0.3685 -0.3685 -0.3225 -0.3225 -0.1593 -0.1593 -0.1388 -0.1388 -0.0519 -0.0519 0.0185 0.0185 0.1348 0.1348 0.1679 0.1679 0.3154 0.3154 0.4357 0.4357 4.4526 4.4526 4.6096 4.6096 5.9809 5.9809 6.9622 6.9622 7.8173 7.8173 k = 0.1379 0.0796-0.0000 ( 9867 PWs) bands (ev): -14.1062 -14.1062 -13.9002 -13.9002 -12.9579 -12.9579 -12.9473 -12.9473 -12.9142 -12.9142 -12.9003 -12.9003 -5.3695 -5.3695 -5.3035 -5.3035 -3.1935 -3.1935 -3.1044 -3.1044 -2.9743 -2.9743 -2.8917 -2.8917 -2.5312 -2.5312 -1.0977 -1.0977 -0.3779 -0.3779 -0.3351 -0.3351 -0.1769 -0.1769 -0.1463 -0.1463 -0.0456 -0.0456 0.0192 0.0192 0.1197 0.1197 0.1607 0.1607 0.3326 0.3326 0.4312 0.4312 4.4628 4.4628 4.6184 4.6184 6.0297 6.0297 6.9669 6.9669 7.7515 7.7515 k = 0.1552 0.0896-0.0000 ( 9863 PWs) bands (ev): -14.1007 -14.1007 -13.8985 -13.8985 -12.9642 -12.9642 -12.9507 -12.9507 -12.9167 -12.9167 -12.8994 -12.8994 -5.3613 -5.3613 -5.2965 -5.2965 -3.1918 -3.1918 -3.1012 -3.1012 -2.9654 -2.9654 -2.8843 -2.8843 -2.5177 -2.5177 -1.1221 -1.1221 -0.3897 -0.3897 -0.3464 -0.3464 -0.1993 -0.1993 -0.1543 -0.1543 -0.0402 -0.0402 0.0161 0.0161 0.1044 0.1044 0.1538 0.1538 0.3525 0.3525 0.4309 0.4309 4.4740 4.4740 4.6281 4.6281 6.0821 6.0821 6.9673 6.9673 7.6872 7.6872 k = 0.1724 0.0995-0.0000 ( 9864 PWs) bands (ev): -14.0947 -14.0947 -13.8967 -13.8967 -12.9708 -12.9708 -12.9543 -12.9543 -12.9195 -12.9195 -12.8987 -12.8987 -5.3523 -5.3523 -5.2889 -5.2889 -3.1906 -3.1906 -3.0974 -3.0974 -2.9556 -2.9556 -2.8758 -2.8758 -2.5027 -2.5027 -1.1487 -1.1487 -0.4030 -0.4030 -0.3570 -0.3570 -0.2253 -0.2253 -0.1637 -0.1637 -0.0385 -0.0385 0.0085 0.0085 0.0924 0.0924 0.1480 0.1480 0.3744 0.3744 0.4352 0.4352 4.4861 4.4861 4.6384 4.6384 6.1372 6.1372 6.9625 6.9625 7.6248 7.6248 k = 0.1897 0.1095-0.0000 ( 9868 PWs) bands (ev): -14.0881 -14.0881 -13.8949 -13.8949 -12.9778 -12.9778 -12.9578 -12.9578 -12.9227 -12.9227 -12.8982 -12.8982 -5.3428 -5.3428 -5.2808 -5.2808 -3.1899 -3.1899 -3.0932 -3.0932 -2.9450 -2.9450 -2.8663 -2.8663 -2.4862 -2.4862 -1.1773 -1.1773 -0.4173 -0.4173 -0.3675 -0.3675 -0.2539 -0.2539 -0.1763 -0.1763 -0.0420 -0.0420 -0.0040 -0.0040 0.0869 0.0869 0.1440 0.1440 0.3977 0.3977 0.4440 0.4440 4.4990 4.4990 4.6493 4.6493 6.1939 6.1939 6.9522 6.9522 7.5648 7.5648 k = 0.2069 0.1195-0.0000 ( 9872 PWs) bands (ev): -14.0811 -14.0811 -13.8931 -13.8931 -12.9849 -12.9849 -12.9614 -12.9614 -12.9263 -12.9263 -12.8977 -12.8977 -5.3327 -5.3327 -5.2723 -5.2723 -3.1897 -3.1897 -3.0886 -3.0886 -2.9337 -2.9337 -2.8559 -2.8559 -2.4683 -2.4683 -1.2078 -1.2078 -0.4318 -0.4318 -0.3785 -0.3785 -0.2843 -0.2843 -0.1934 -0.1934 -0.0502 -0.0502 -0.0202 -0.0202 0.0883 0.0883 0.1421 0.1421 0.4218 0.4218 0.4571 0.4571 4.5126 4.5126 4.6607 4.6607 6.2510 6.2510 6.9364 6.9364 7.5076 7.5076 k = 0.2241 0.1294-0.0000 ( 9862 PWs) bands (ev): -14.0737 -14.0737 -13.8914 -13.8914 -12.9921 -12.9921 -12.9649 -12.9649 -12.9301 -12.9301 -12.8974 -12.8974 -5.3222 -5.3222 -5.2634 -5.2634 -3.1898 -3.1898 -3.0836 -3.0836 -2.9219 -2.9219 -2.8448 -2.8448 -2.4491 -2.4491 -1.2399 -1.2399 -0.4464 -0.4464 -0.3905 -0.3905 -0.3155 -0.3155 -0.2155 -0.2155 -0.0630 -0.0630 -0.0368 -0.0368 0.0945 0.0945 0.1424 0.1424 0.4461 0.4461 0.4740 0.4740 4.5266 4.5266 4.6723 4.6723 6.3074 6.3074 6.9156 6.9156 7.4538 7.4538 k = 0.2414 0.1394-0.0000 ( 9872 PWs) bands (ev): -14.0659 -14.0659 -13.8898 -13.8898 -12.9994 -12.9994 -12.9684 -12.9684 -12.9342 -12.9342 -12.8972 -12.8972 -5.3115 -5.3115 -5.2542 -5.2542 -3.1903 -3.1903 -3.0784 -3.0784 -2.9097 -2.9097 -2.8332 -2.8332 -2.4285 -2.4285 -1.2734 -1.2734 -0.4609 -0.4609 -0.4044 -0.4044 -0.3465 -0.3465 -0.2421 -0.2421 -0.0808 -0.0808 -0.0504 -0.0504 0.1030 0.1030 0.1450 0.1450 0.4701 0.4701 0.4943 0.4943 4.5410 4.5410 4.6841 4.6841 6.3619 6.3619 6.8905 6.8905 7.4039 7.4039 k = 0.2586 0.1493-0.0000 ( 9866 PWs) bands (ev): -14.0578 -14.0578 -13.8883 -13.8883 -13.0066 -13.0066 -12.9718 -12.9718 -12.9385 -12.9385 -12.8971 -12.8971 -5.3006 -5.3006 -5.2448 -5.2448 -3.1909 -3.1909 -3.0731 -3.0731 -2.8971 -2.8971 -2.8212 -2.8212 -2.4067 -2.4067 -1.3081 -1.3081 -0.4752 -0.4752 -0.4217 -0.4217 -0.3753 -0.3753 -0.2714 -0.2714 -0.1017 -0.1017 -0.0614 -0.0614 0.1124 0.1124 0.1498 0.1498 0.4937 0.4937 0.5172 0.5172 4.5556 4.5556 4.6959 4.6959 6.4130 6.4130 6.8622 6.8622 7.3586 7.3586 k = 0.2759 0.1593-0.0000 ( 9872 PWs) bands (ev): -14.0495 -14.0495 -13.8871 -13.8871 -13.0138 -13.0138 -12.9751 -12.9751 -12.9428 -12.9428 -12.8971 -12.8971 -5.2897 -5.2897 -5.2353 -5.2353 -3.1915 -3.1915 -3.0677 -3.0677 -2.8844 -2.8844 -2.8092 -2.8092 -2.3837 -2.3837 -1.3437 -1.3437 -0.4895 -0.4895 -0.4436 -0.4436 -0.4008 -0.4008 -0.3013 -0.3013 -0.1237 -0.1237 -0.0712 -0.0712 0.1220 0.1220 0.1562 0.1562 0.5170 0.5170 0.5417 0.5417 4.5701 4.5701 4.7076 4.7076 6.4594 6.4594 6.8316 6.8316 7.3185 7.3185 k = 0.2931 0.1692-0.0000 ( 9872 PWs) bands (ev): -14.0410 -14.0410 -13.8861 -13.8861 -13.0208 -13.0208 -12.9783 -12.9783 -12.9473 -12.9473 -12.8972 -12.8972 -5.2789 -5.2789 -5.2259 -5.2259 -3.1922 -3.1922 -3.0623 -3.0623 -2.8717 -2.8717 -2.7974 -2.7974 -2.3597 -2.3597 -1.3801 -1.3801 -0.5048 -0.5048 -0.4687 -0.4687 -0.4241 -0.4241 -0.3291 -0.3291 -0.1458 -0.1458 -0.0809 -0.0809 0.1313 0.1313 0.1640 0.1640 0.5400 0.5400 0.5669 0.5669 4.5845 4.5845 4.7190 4.7190 6.5000 6.5000 6.7996 6.7996 7.2844 7.2844 k = 0.3103 0.1792-0.0000 ( 9874 PWs) bands (ev): -14.0324 -14.0324 -13.8854 -13.8854 -13.0275 -13.0275 -12.9812 -12.9812 -12.9517 -12.9517 -12.8973 -12.8973 -5.2683 -5.2683 -5.2167 -5.2167 -3.1927 -3.1927 -3.0569 -3.0569 -2.8592 -2.8592 -2.7860 -2.7860 -2.3347 -2.3347 -1.4169 -1.4169 -0.5227 -0.5227 -0.4925 -0.4925 -0.4481 -0.4481 -0.3527 -0.3527 -0.1673 -0.1673 -0.0905 -0.0905 0.1403 0.1403 0.1725 0.1725 0.5628 0.5628 0.5920 0.5920 4.5985 4.5985 4.7301 4.7301 6.5335 6.5335 6.7671 6.7671 7.2570 7.2570 k = 0.3276 0.1891-0.0000 ( 9874 PWs) bands (ev): -14.0237 -14.0237 -13.8850 -13.8850 -13.0340 -13.0340 -12.9841 -12.9841 -12.9561 -12.9561 -12.8975 -12.8975 -5.2581 -5.2581 -5.2077 -5.2077 -3.1931 -3.1931 -3.0516 -3.0516 -2.8469 -2.8469 -2.7752 -2.7752 -2.3089 -2.3089 -1.4539 -1.4539 -0.5452 -0.5452 -0.5115 -0.5115 -0.4740 -0.4740 -0.3713 -0.3713 -0.1880 -0.1880 -0.1001 -0.1001 0.1489 0.1489 0.1811 0.1811 0.5852 0.5852 0.6165 0.6165 4.6120 4.6120 4.7407 4.7407 6.5592 6.5592 6.7350 6.7350 7.2364 7.2364 k = 0.3448 0.1991-0.0000 ( 9872 PWs) bands (ev): -14.0152 -14.0152 -13.8851 -13.8851 -13.0400 -13.0400 -12.9867 -12.9867 -12.9603 -12.9603 -12.8977 -12.8977 -5.2485 -5.2485 -5.1991 -5.1991 -3.1934 -3.1934 -3.0464 -3.0464 -2.8352 -2.8352 -2.7653 -2.7653 -2.2825 -2.2825 -1.4908 -1.4908 -0.5701 -0.5701 -0.5274 -0.5274 -0.5001 -0.5001 -0.3853 -0.3853 -0.2076 -0.2076 -0.1097 -0.1097 0.1572 0.1572 0.1895 0.1895 0.6067 0.6067 0.6400 0.6400 4.6249 4.6249 4.7507 4.7507 6.5769 6.5769 6.7038 6.7038 7.2228 7.2228 k = 0.3621 0.2090-0.0000 ( 9874 PWs) bands (ev): -14.0067 -14.0067 -13.8855 -13.8855 -13.0455 -13.0455 -12.9891 -12.9891 -12.9643 -12.9643 -12.8979 -12.8979 -5.2394 -5.2394 -5.1910 -5.1910 -3.1934 -3.1934 -3.0414 -3.0414 -2.8240 -2.8240 -2.7564 -2.7564 -2.2558 -2.2558 -1.5272 -1.5272 -0.5948 -0.5948 -0.5456 -0.5456 -0.5215 -0.5215 -0.3961 -0.3961 -0.2259 -0.2259 -0.1189 -0.1189 0.1649 0.1649 0.1974 0.1974 0.6271 0.6271 0.6621 0.6621 4.6368 4.6368 4.7599 4.7599 6.5872 6.5872 6.6744 6.6744 7.2153 7.2153 k = 0.3793 0.2190-0.0000 ( 9878 PWs) bands (ev): -13.9986 -13.9986 -13.8862 -13.8862 -13.0506 -13.0506 -12.9913 -12.9913 -12.9680 -12.9680 -12.8981 -12.8981 -5.2312 -5.2312 -5.1835 -5.1835 -3.1934 -3.1934 -3.0366 -3.0366 -2.8137 -2.8137 -2.7486 -2.7486 -2.2290 -2.2290 -1.5628 -1.5628 -0.6175 -0.6175 -0.5689 -0.5689 -0.5351 -0.5351 -0.4045 -0.4045 -0.2426 -0.2426 -0.1277 -0.1277 0.1721 0.1721 0.2046 0.2046 0.6461 0.6461 0.6824 0.6824 4.6478 4.6478 4.7683 4.7683 6.5910 6.5910 6.6473 6.6473 7.2129 7.2129 k = 0.3966 0.2289-0.0000 ( 9878 PWs) bands (ev): -13.9909 -13.9909 -13.8873 -13.8873 -13.0551 -13.0551 -12.9932 -12.9932 -12.9714 -12.9714 -12.8983 -12.8983 -5.2238 -5.2238 -5.1767 -5.1767 -3.1932 -3.1932 -3.0322 -3.0322 -2.8043 -2.8043 -2.7419 -2.7419 -2.2025 -2.2025 -1.5969 -1.5969 -0.6376 -0.6376 -0.5933 -0.5933 -0.5444 -0.5444 -0.4111 -0.4111 -0.2577 -0.2577 -0.1357 -0.1357 0.1785 0.1785 0.2109 0.2109 0.6632 0.6632 0.7007 0.7007 4.6576 4.6576 4.7758 4.7758 6.5898 6.5898 6.6234 6.6234 7.2143 7.2143 k = 0.4138 0.2389-0.0000 ( 9892 PWs) bands (ev): -13.9838 -13.9838 -13.8887 -13.8887 -13.0590 -13.0590 -12.9949 -12.9949 -12.9743 -12.9743 -12.8985 -12.8985 -5.2174 -5.2174 -5.1708 -5.1708 -3.1929 -3.1929 -3.0283 -3.0283 -2.7961 -2.7961 -2.7365 -2.7365 -2.1771 -2.1771 -1.6291 -1.6291 -0.6546 -0.6546 -0.6160 -0.6160 -0.5514 -0.5514 -0.4165 -0.4165 -0.2708 -0.2708 -0.1429 -0.1429 0.1841 0.1841 0.2164 0.2164 0.6783 0.6783 0.7167 0.7167 4.6661 4.6661 4.7822 4.7822 6.5841 6.5841 6.6038 6.6038 7.2179 7.2179 k = 0.4310 0.2489-0.0000 ( 9890 PWs) bands (ev): -13.9775 -13.9775 -13.8902 -13.8902 -13.0622 -13.0622 -12.9963 -12.9963 -12.9768 -12.9768 -12.8987 -12.8987 -5.2120 -5.2120 -5.1658 -5.1658 -3.1926 -3.1926 -3.0249 -3.0249 -2.7890 -2.7890 -2.7322 -2.7322 -2.1534 -2.1534 -1.6583 -1.6583 -0.6682 -0.6682 -0.6359 -0.6359 -0.5570 -0.5570 -0.4207 -0.4207 -0.2818 -0.2818 -0.1490 -0.1490 0.1888 0.1888 0.2210 0.2210 0.6911 0.6911 0.7301 0.7301 4.6732 4.6732 4.7877 4.7877 6.5741 6.5741 6.5906 6.5906 7.2225 7.2225 k = 0.4483 0.2588-0.0000 ( 9882 PWs) bands (ev): -13.9721 -13.9721 -13.8917 -13.8917 -13.0647 -13.0647 -12.9974 -12.9974 -12.9788 -12.9788 -12.8989 -12.8989 -5.2078 -5.2078 -5.1619 -5.1619 -3.1923 -3.1923 -3.0221 -3.0221 -2.7833 -2.7833 -2.7290 -2.7290 -2.1326 -2.1326 -1.6835 -1.6835 -0.6782 -0.6782 -0.6524 -0.6524 -0.5612 -0.5612 -0.4238 -0.4238 -0.2905 -0.2905 -0.1539 -0.1539 0.1926 0.1926 0.2245 0.2245 0.7012 0.7012 0.7408 0.7408 4.6789 4.6789 4.7919 4.7919 6.5624 6.5624 6.5827 6.5827 7.2271 7.2271 k = 0.4655 0.2688-0.0000 ( 9876 PWs) bands (ev): -13.9680 -13.9680 -13.8930 -13.8930 -13.0666 -13.0666 -12.9982 -12.9982 -12.9803 -12.9803 -12.8990 -12.8990 -5.2047 -5.2047 -5.1590 -5.1590 -3.1920 -3.1920 -3.0201 -3.0201 -2.7792 -2.7792 -2.7269 -2.7269 -2.1160 -2.1160 -1.7032 -1.7032 -0.6848 -0.6848 -0.6651 -0.6651 -0.5642 -0.5642 -0.4261 -0.4261 -0.2969 -0.2969 -0.1575 -0.1575 0.1953 0.1953 0.2270 0.2270 0.7086 0.7086 0.7485 0.7485 4.6830 4.6830 4.7950 4.7950 6.5529 6.5529 6.5774 6.5774 7.2310 7.2310 k = 0.4828 0.2787-0.0000 ( 9874 PWs) bands (ev): -13.9654 -13.9654 -13.8939 -13.8939 -13.0677 -13.0677 -12.9987 -12.9987 -12.9812 -12.9812 -12.8991 -12.8991 -5.2028 -5.2028 -5.1572 -5.1572 -3.1918 -3.1918 -3.0188 -3.0188 -2.7766 -2.7766 -2.7256 -2.7256 -2.1052 -2.1052 -1.7159 -1.7159 -0.6881 -0.6881 -0.6735 -0.6735 -0.5660 -0.5660 -0.4274 -0.4274 -0.3007 -0.3007 -0.1597 -0.1597 0.1969 0.1969 0.2286 0.2286 0.7131 0.7131 0.7532 0.7532 4.6855 4.6855 4.7969 4.7969 6.5468 6.5468 6.5742 6.5742 7.2336 7.2336 k = 0.5000 0.2887-0.0000 ( 9862 PWs) bands (ev): -13.9645 -13.9645 -13.8943 -13.8943 -13.0680 -13.0680 -12.9988 -12.9988 -12.9814 -12.9814 -12.8991 -12.8991 -5.2022 -5.2022 -5.1566 -5.1566 -3.1918 -3.1918 -3.0184 -3.0184 -2.7758 -2.7758 -2.7252 -2.7252 -2.1014 -2.1014 -1.7203 -1.7203 -0.6890 -0.6890 -0.6765 -0.6765 -0.5666 -0.5666 -0.4278 -0.4278 -0.3020 -0.3020 -0.1605 -0.1605 0.1975 0.1975 0.2291 0.2291 0.7147 0.7147 0.7548 0.7548 4.6863 4.6863 4.7975 4.7975 6.5448 6.5448 6.5731 6.5731 7.2345 7.2345 k = 0.5000 0.2887-0.0000 ( 9862 PWs) bands (ev): -13.9645 -13.9645 -13.8943 -13.8943 -13.0680 -13.0680 -12.9988 -12.9988 -12.9814 -12.9814 -12.8991 -12.8991 -5.2022 -5.2022 -5.1566 -5.1566 -3.1918 -3.1918 -3.0184 -3.0184 -2.7758 -2.7758 -2.7252 -2.7252 -2.1014 -2.1014 -1.7203 -1.7203 -0.6890 -0.6890 -0.6765 -0.6765 -0.5666 -0.5666 -0.4278 -0.4278 -0.3020 -0.3020 -0.1605 -0.1605 0.1975 0.1975 0.2291 0.2291 0.7147 0.7147 0.7548 0.7548 4.6863 4.6863 4.7975 4.7975 6.5448 6.5448 6.5731 6.5731 7.2345 7.2345 k = 0.4902 0.3057-0.0000 ( 9870 PWs) bands (ev): -13.9643 -13.9643 -13.8943 -13.8943 -13.0683 -13.0683 -12.9987 -12.9987 -12.9814 -12.9814 -12.8994 -12.8994 -5.2018 -5.2018 -5.1564 -5.1564 -3.1916 -3.1916 -3.0182 -3.0182 -2.7764 -2.7764 -2.7256 -2.7256 -2.1006 -2.1006 -1.7206 -1.7206 -0.6897 -0.6897 -0.6756 -0.6756 -0.5732 -0.5732 -0.4212 -0.4212 -0.3023 -0.3023 -0.1611 -0.1611 0.1956 0.1956 0.2305 0.2305 0.7153 0.7153 0.7553 0.7553 4.6867 4.6867 4.7975 4.7975 6.5385 6.5385 6.5722 6.5722 7.2384 7.2384 k = 0.4804 0.3226-0.0000 ( 9888 PWs) bands (ev): -13.9637 -13.9637 -13.8944 -13.8944 -13.0689 -13.0689 -12.9983 -12.9983 -12.9811 -12.9811 -12.9002 -12.9002 -5.2006 -5.2006 -5.1558 -5.1558 -3.1909 -3.1909 -3.0174 -3.0174 -2.7783 -2.7783 -2.7267 -2.7267 -2.0983 -2.0983 -1.7217 -1.7217 -0.6918 -0.6918 -0.6735 -0.6735 -0.5895 -0.5895 -0.4049 -0.4049 -0.3031 -0.3031 -0.1629 -0.1629 0.1907 0.1907 0.2340 0.2340 0.7172 0.7172 0.7566 0.7566 4.6880 4.6880 4.7974 4.7974 6.5223 6.5223 6.5673 6.5673 7.2499 7.2499 k = 0.4706 0.3396-0.0000 ( 9894 PWs) bands (ev): -13.9626 -13.9626 -13.8945 -13.8945 -13.0699 -13.0699 -12.9976 -12.9976 -12.9807 -12.9807 -12.9016 -12.9016 -5.1985 -5.1985 -5.1547 -5.1547 -3.1899 -3.1899 -3.0162 -3.0162 -2.7815 -2.7815 -2.7287 -2.7287 -2.0945 -2.0945 -1.7234 -1.7234 -0.6956 -0.6956 -0.6707 -0.6707 -0.6093 -0.6093 -0.3847 -0.3847 -0.3037 -0.3037 -0.1656 -0.1656 0.1840 0.1840 0.2385 0.2385 0.7204 0.7204 0.7589 0.7589 4.6902 4.6902 4.7972 4.7972 6.5001 6.5001 6.5564 6.5564 7.2686 7.2686 k = 0.4608 0.3566-0.0000 ( 9896 PWs) bands (ev): -13.9612 -13.9612 -13.8947 -13.8947 -13.0713 -13.0713 -12.9967 -12.9967 -12.9802 -12.9802 -12.9036 -12.9036 -5.1958 -5.1958 -5.1533 -5.1533 -3.1885 -3.1885 -3.0144 -3.0144 -2.7858 -2.7858 -2.7313 -2.7313 -2.0891 -2.0891 -1.7259 -1.7259 -0.7027 -0.7027 -0.6681 -0.6681 -0.6268 -0.6268 -0.3658 -0.3658 -0.3027 -0.3027 -0.1688 -0.1688 0.1761 0.1761 0.2433 0.2433 0.7247 0.7247 0.7619 0.7619 4.6932 4.6932 4.7970 4.7970 6.4742 6.4742 6.5394 6.5394 7.2938 7.2938 k = 0.4510 0.3736-0.0000 ( 9884 PWs) bands (ev): -13.9594 -13.9594 -13.8950 -13.8950 -13.0731 -13.0731 -12.9956 -12.9956 -12.9794 -12.9794 -12.9060 -12.9060 -5.1924 -5.1924 -5.1516 -5.1516 -3.1867 -3.1867 -3.0121 -3.0121 -2.7911 -2.7911 -2.7347 -2.7347 -2.0822 -2.0822 -1.7293 -1.7293 -0.7156 -0.7156 -0.6666 -0.6666 -0.6369 -0.6369 -0.3530 -0.3530 -0.2977 -0.2977 -0.1716 -0.1716 0.1672 0.1672 0.2480 0.2480 0.7301 0.7301 0.7657 0.7657 4.6969 4.6969 4.7966 4.7966 6.4463 6.4463 6.5173 6.5173 7.3246 7.3246 k = 0.4412 0.3906-0.0000 ( 9888 PWs) bands (ev): -13.9572 -13.9572 -13.8954 -13.8954 -13.0750 -13.0750 -12.9943 -12.9943 -12.9786 -12.9786 -12.9090 -12.9090 -5.1884 -5.1884 -5.1497 -5.1497 -3.1847 -3.1847 -3.0092 -3.0092 -2.7972 -2.7972 -2.7387 -2.7387 -2.0739 -2.0739 -1.7338 -1.7338 -0.7346 -0.7346 -0.6660 -0.6660 -0.6386 -0.6386 -0.3491 -0.3491 -0.2882 -0.2882 -0.1724 -0.1724 0.1576 0.1576 0.2526 0.2526 0.7364 0.7364 0.7701 0.7701 4.7014 4.7014 4.7961 4.7961 6.4178 6.4178 6.4916 6.4916 7.3599 7.3599 k = 0.4314 0.4075-0.0000 ( 9890 PWs) bands (ev): -13.9546 -13.9546 -13.8960 -13.8960 -13.0772 -13.0772 -12.9927 -12.9927 -12.9776 -12.9776 -12.9124 -12.9124 -5.1838 -5.1838 -5.1476 -5.1476 -3.1823 -3.1823 -3.0057 -3.0057 -2.8041 -2.8041 -2.7432 -2.7432 -2.0640 -2.0640 -1.7394 -1.7394 -0.7569 -0.7569 -0.6650 -0.6650 -0.6353 -0.6353 -0.3515 -0.3515 -0.2791 -0.2791 -0.1691 -0.1691 0.1474 0.1474 0.2570 0.2570 0.7435 0.7435 0.7750 0.7750 4.7065 4.7065 4.7955 4.7955 6.3896 6.3896 6.4636 6.4636 7.3985 7.3985 k = 0.4216 0.4245-0.0000 ( 9902 PWs) bands (ev): -13.9518 -13.9518 -13.8967 -13.8967 -13.0795 -13.0795 -12.9911 -12.9911 -12.9764 -12.9764 -12.9161 -12.9161 -5.1790 -5.1790 -5.1454 -5.1454 -3.1797 -3.1797 -3.0015 -3.0015 -2.8116 -2.8116 -2.7482 -2.7482 -2.0526 -2.0526 -1.7463 -1.7463 -0.7802 -0.7802 -0.6631 -0.6631 -0.6297 -0.6297 -0.3573 -0.3573 -0.2751 -0.2751 -0.1598 -0.1598 0.1366 0.1366 0.2611 0.2611 0.7511 0.7511 0.7802 0.7802 4.7121 4.7121 4.7946 4.7946 6.3627 6.3627 6.4347 6.4347 7.4396 7.4396 k = 0.4118 0.4415-0.0000 ( 9896 PWs) bands (ev): -13.9486 -13.9486 -13.8976 -13.8976 -13.0819 -13.0819 -12.9892 -12.9892 -12.9751 -12.9751 -12.9203 -12.9203 -5.1738 -5.1738 -5.1433 -5.1433 -3.1771 -3.1771 -2.9967 -2.9967 -2.8195 -2.8195 -2.7535 -2.7535 -2.0398 -2.0398 -1.7547 -1.7547 -0.8028 -0.8028 -0.6603 -0.6603 -0.6230 -0.6230 -0.3649 -0.3649 -0.2773 -0.2773 -0.1451 -0.1451 0.1253 0.1253 0.2648 0.2648 0.7590 0.7590 0.7855 0.7855 4.7182 4.7182 4.7935 4.7935 6.3378 6.3378 6.4060 6.4060 7.4821 7.4821 k = 0.4020 0.4585-0.0000 ( 9880 PWs) bands (ev): -13.9452 -13.9452 -13.8988 -13.8988 -13.0843 -13.0843 -12.9872 -12.9872 -12.9738 -12.9738 -12.9247 -12.9247 -5.1686 -5.1686 -5.1413 -5.1413 -3.1743 -3.1743 -2.9913 -2.9913 -2.8277 -2.8277 -2.7588 -2.7588 -2.0256 -2.0256 -1.7648 -1.7648 -0.8238 -0.8238 -0.6570 -0.6570 -0.6159 -0.6159 -0.3734 -0.3734 -0.2841 -0.2841 -0.1269 -0.1269 0.1135 0.1135 0.2682 0.2682 0.7672 0.7672 0.7908 0.7908 4.7247 4.7247 4.7921 4.7921 6.3155 6.3155 6.3784 6.3784 7.5253 7.5253 k = 0.3922 0.4755-0.0000 ( 9892 PWs) bands (ev): -13.9415 -13.9415 -13.9003 -13.9003 -13.0866 -13.0866 -12.9851 -12.9851 -12.9723 -12.9723 -12.9293 -12.9293 -5.1634 -5.1634 -5.1395 -5.1395 -3.1717 -3.1717 -2.9854 -2.9854 -2.8360 -2.8360 -2.7641 -2.7641 -2.0099 -2.0099 -1.7766 -1.7766 -0.8428 -0.8428 -0.6534 -0.6534 -0.6086 -0.6086 -0.3822 -0.3822 -0.2935 -0.2935 -0.1072 -0.1072 0.1013 0.1013 0.2712 0.2712 0.7752 0.7752 0.7959 0.7959 4.7314 4.7314 4.7903 4.7903 6.2961 6.2961 6.3525 6.3525 7.5680 7.5680 k = 0.3824 0.4924-0.0000 ( 9890 PWs) bands (ev): -13.9377 -13.9377 -13.9021 -13.9021 -13.0887 -13.0887 -12.9829 -12.9829 -12.9709 -12.9709 -12.9339 -12.9339 -5.1583 -5.1583 -5.1381 -5.1381 -3.1692 -3.1692 -2.9791 -2.9791 -2.8443 -2.8443 -2.7690 -2.7690 -1.9929 -1.9929 -1.7903 -1.7903 -0.8592 -0.8592 -0.6497 -0.6497 -0.6015 -0.6015 -0.3910 -0.3910 -0.3040 -0.3040 -0.0874 -0.0874 0.0889 0.0889 0.2738 0.2738 0.7828 0.7828 0.8005 0.8005 4.7383 4.7383 4.7881 4.7881 6.2800 6.2800 6.3290 6.3290 7.6091 7.6091 k = 0.3725 0.5094-0.0000 ( 9904 PWs) bands (ev): -13.9337 -13.9337 -13.9042 -13.9042 -13.0906 -13.0906 -12.9806 -12.9806 -12.9695 -12.9695 -12.9385 -12.9385 -5.1535 -5.1535 -5.1371 -5.1371 -3.1670 -3.1670 -2.9727 -2.9727 -2.8521 -2.8521 -2.7733 -2.7733 -1.9745 -1.9745 -1.8060 -1.8060 -0.8729 -0.8729 -0.6463 -0.6463 -0.5949 -0.5949 -0.3993 -0.3993 -0.3144 -0.3144 -0.0684 -0.0684 0.0765 0.0765 0.2760 0.2760 0.7899 0.7899 0.8045 0.8045 4.7451 4.7451 4.7855 4.7855 6.2676 6.2676 6.3083 6.3083 7.6470 7.6470 k = 0.3627 0.5264-0.0000 ( 9904 PWs) bands (ev): -13.9296 -13.9296 -13.9068 -13.9068 -13.0921 -13.0921 -12.9782 -12.9782 -12.9684 -12.9684 -12.9428 -12.9428 -5.1492 -5.1492 -5.1366 -5.1366 -3.1651 -3.1651 -2.9664 -2.9664 -2.8593 -2.8593 -2.7769 -2.7769 -1.9549 -1.9549 -1.8236 -1.8236 -0.8836 -0.8836 -0.6434 -0.6434 -0.5892 -0.5892 -0.4066 -0.4066 -0.3237 -0.3237 -0.0509 -0.0509 0.0644 0.0644 0.2777 0.2777 0.7960 0.7960 0.8076 0.8076 4.7518 4.7518 4.7824 4.7824 6.2589 6.2589 6.2908 6.2908 7.6796 7.6796 k = 0.3529 0.5434-0.0000 ( 9916 PWs) bands (ev): -13.9254 -13.9254 -13.9097 -13.9097 -13.0933 -13.0933 -12.9758 -12.9758 -12.9679 -12.9679 -12.9464 -12.9464 -5.1455 -5.1455 -5.1367 -5.1367 -3.1638 -3.1638 -2.9610 -2.9610 -2.8653 -2.8653 -2.7795 -2.7795 -1.9339 -1.9339 -1.8432 -1.8432 -0.8912 -0.8912 -0.6413 -0.6413 -0.5848 -0.5848 -0.4125 -0.4125 -0.3310 -0.3310 -0.0360 -0.0360 0.0535 0.0535 0.2790 0.2790 0.8010 0.8010 0.8098 0.8098 4.7582 4.7582 4.7788 4.7788 6.2540 6.2540 6.2767 6.2767 7.7043 7.7043 k = 0.3431 0.5604-0.0000 ( 9920 PWs) bands (ev): -13.9212 -13.9212 -13.9131 -13.9131 -13.0941 -13.0941 -12.9733 -12.9733 -12.9685 -12.9685 -12.9488 -12.9488 -5.1426 -5.1426 -5.1373 -5.1373 -3.1629 -3.1629 -2.9572 -2.9572 -2.8693 -2.8693 -2.7811 -2.7811 -1.9117 -1.9117 -1.8647 -1.8647 -0.8958 -0.8958 -0.6400 -0.6400 -0.5820 -0.5820 -0.4163 -0.4163 -0.3357 -0.3357 -0.0253 -0.0253 0.0451 0.0451 0.2798 0.2798 0.8045 0.8045 0.8109 0.8109 4.7642 4.7642 4.7746 4.7746 6.2528 6.2528 6.2666 6.2666 7.7191 7.7191 k = 0.3333 0.5774-0.0000 ( 9912 PWs) bands (ev): -13.9171 -13.9171 -13.9170 -13.9170 -13.0943 -13.0943 -12.9712 -12.9712 -12.9699 -12.9699 -12.9496 -12.9496 -5.1413 -5.1413 -5.1378 -5.1378 -3.1626 -3.1626 -2.9558 -2.9558 -2.8708 -2.8708 -2.7817 -2.7817 -1.8906 -1.8906 -1.8856 -1.8856 -0.8972 -0.8972 -0.6396 -0.6396 -0.5811 -0.5811 -0.4177 -0.4177 -0.3373 -0.3373 -0.0213 -0.0213 0.0419 0.0419 0.2801 0.2801 0.8058 0.8058 0.8112 0.8112 4.7696 4.7696 4.7698 4.7698 6.2535 6.2535 6.2621 6.2621 7.7238 7.7238 k = 0.3333 0.5774-0.0000 ( 9912 PWs) bands (ev): -13.9171 -13.9171 -13.9170 -13.9170 -13.0943 -13.0943 -12.9712 -12.9712 -12.9699 -12.9699 -12.9496 -12.9496 -5.1413 -5.1413 -5.1378 -5.1378 -3.1626 -3.1626 -2.9558 -2.9558 -2.8708 -2.8708 -2.7817 -2.7817 -1.8906 -1.8906 -1.8856 -1.8856 -0.8972 -0.8972 -0.6396 -0.6396 -0.5811 -0.5811 -0.4177 -0.4177 -0.3373 -0.3373 -0.0213 -0.0213 0.0419 0.0419 0.2801 0.2801 0.8058 0.8058 0.8112 0.8112 4.7696 4.7696 4.7698 4.7698 6.2535 6.2535 6.2621 6.2621 7.7238 7.7238 k = 0.3232 0.5599-0.0000 ( 9930 PWs) bands (ev): -13.9216 -13.9216 -13.9128 -13.9128 -13.0940 -13.0940 -12.9738 -12.9738 -12.9678 -12.9678 -12.9489 -12.9489 -5.1427 -5.1427 -5.1373 -5.1373 -3.1629 -3.1629 -2.9574 -2.9574 -2.8692 -2.8692 -2.7811 -2.7811 -1.9138 -1.9138 -1.8625 -1.8625 -0.8957 -0.8957 -0.6400 -0.6400 -0.5820 -0.5820 -0.4162 -0.4162 -0.3356 -0.3356 -0.0252 -0.0252 0.0450 0.0450 0.2798 0.2798 0.8043 0.8043 0.8108 0.8108 4.7640 4.7640 4.7747 4.7747 6.2526 6.2526 6.2670 6.2670 7.7198 7.7198 k = 0.3131 0.5424-0.0000 ( 9926 PWs) bands (ev): -13.9266 -13.9266 -13.9087 -13.9087 -13.0931 -13.0931 -12.9776 -12.9776 -12.9650 -12.9650 -12.9474 -12.9474 -5.1458 -5.1458 -5.1369 -5.1369 -3.1638 -3.1638 -2.9617 -2.9617 -2.8650 -2.8650 -2.7797 -2.7797 -1.9408 -1.9408 -1.8360 -1.8360 -0.8912 -0.8912 -0.6407 -0.6407 -0.5843 -0.5843 -0.4115 -0.4115 -0.3307 -0.3307 -0.0349 -0.0349 0.0522 0.0522 0.2789 0.2789 0.8003 0.8003 0.8091 0.8091 4.7576 4.7576 4.7788 4.7788 6.2532 6.2532 6.2783 6.2783 7.7106 7.7106 k = 0.3030 0.5249-0.0000 ( 9916 PWs) bands (ev): -13.9322 -13.9322 -13.9048 -13.9048 -13.0916 -13.0916 -12.9815 -12.9815 -12.9622 -12.9622 -12.9453 -12.9453 -5.1500 -5.1500 -5.1374 -5.1374 -3.1652 -3.1652 -2.9682 -2.9682 -2.8590 -2.8590 -2.7775 -2.7775 -1.9691 -1.9691 -1.8082 -1.8082 -0.8839 -0.8839 -0.6412 -0.6412 -0.5872 -0.5872 -0.4038 -0.4038 -0.3230 -0.3230 -0.0475 -0.0475 0.0607 0.0607 0.2773 0.2773 0.7941 0.7941 0.8057 0.8057 4.7504 4.7504 4.7820 4.7820 6.2570 6.2570 6.2942 6.2942 7.6999 7.6999 k = 0.2929 0.5074-0.0000 ( 9908 PWs) bands (ev): -13.9383 -13.9383 -13.9012 -13.9012 -13.0894 -13.0894 -12.9853 -12.9853 -12.9593 -12.9593 -12.9429 -12.9429 -5.1551 -5.1551 -5.1389 -5.1389 -3.1669 -3.1669 -2.9761 -2.9761 -2.8521 -2.8521 -2.7748 -2.7748 -1.9984 -1.9984 -1.7794 -1.7794 -0.8740 -0.8740 -0.6412 -0.6412 -0.5898 -0.5898 -0.3934 -0.3934 -0.3130 -0.3130 -0.0613 -0.0613 0.0690 0.0690 0.2751 0.2751 0.7856 0.7856 0.8001 0.8001 4.7425 4.7425 4.7841 4.7841 6.2642 6.2642 6.3141 6.3141 7.6902 7.6902 k = 0.2828 0.4899-0.0000 ( 9898 PWs) bands (ev): -13.9449 -13.9449 -13.8978 -13.8978 -13.0865 -13.0865 -12.9888 -12.9888 -12.9564 -12.9564 -12.9403 -12.9403 -5.1611 -5.1611 -5.1413 -5.1413 -3.1690 -3.1690 -2.9847 -2.9847 -2.8451 -2.8451 -2.7721 -2.7721 -2.0285 -2.0285 -1.7495 -1.7495 -0.8617 -0.8617 -0.6400 -0.6400 -0.5909 -0.5909 -0.3808 -0.3808 -0.3011 -0.3011 -0.0756 -0.0756 0.0765 0.0765 0.2721 0.2721 0.7750 0.7750 0.7923 0.7923 4.7337 4.7337 4.7851 4.7851 6.2746 6.2746 6.3378 6.3378 7.6824 7.6824 k = 0.2727 0.4724-0.0000 ( 9896 PWs) bands (ev): -13.9520 -13.9520 -13.8947 -13.8947 -13.0829 -13.0829 -12.9919 -12.9919 -12.9535 -12.9535 -12.9376 -12.9376 -5.1681 -5.1681 -5.1448 -5.1448 -3.1712 -3.1712 -2.9937 -2.9937 -2.8388 -2.8388 -2.7696 -2.7696 -2.0591 -2.0591 -1.7186 -1.7186 -0.8472 -0.8472 -0.6372 -0.6372 -0.5896 -0.5896 -0.3663 -0.3663 -0.2878 -0.2878 -0.0899 -0.0899 0.0829 0.0829 0.2683 0.2683 0.7622 0.7622 0.7823 0.7823 4.7242 4.7242 4.7850 4.7850 6.2879 6.2879 6.3650 6.3650 7.6758 7.6758 k = 0.2626 0.4549-0.0000 ( 9888 PWs) bands (ev): -13.9596 -13.9596 -13.8920 -13.8920 -13.0787 -13.0787 -12.9945 -12.9945 -12.9506 -12.9506 -12.9349 -12.9349 -5.1758 -5.1758 -5.1493 -5.1493 -3.1736 -3.1736 -3.0028 -3.0028 -2.8334 -2.8334 -2.7677 -2.7677 -2.0900 -2.0900 -1.6869 -1.6869 -0.8308 -0.8308 -0.6323 -0.6323 -0.5852 -0.5852 -0.3503 -0.3503 -0.2735 -0.2735 -0.1040 -0.1040 0.0882 0.0882 0.2637 0.2637 0.7474 0.7474 0.7699 0.7699 4.7138 4.7138 4.7836 4.7836 6.3038 6.3038 6.3956 6.3956 7.6670 7.6670 k = 0.2525 0.4374-0.0000 ( 9888 PWs) bands (ev): -13.9675 -13.9675 -13.8896 -13.8896 -13.0739 -13.0739 -12.9965 -12.9965 -12.9478 -12.9478 -12.9321 -12.9321 -5.1844 -5.1844 -5.1548 -5.1548 -3.1758 -3.1758 -3.0117 -3.0117 -2.8296 -2.8296 -2.7666 -2.7666 -2.1210 -2.1210 -1.6543 -1.6543 -0.8126 -0.8126 -0.6251 -0.6251 -0.5772 -0.5772 -0.3332 -0.3332 -0.2586 -0.2586 -0.1173 -0.1173 0.0923 0.0923 0.2583 0.2583 0.7306 0.7306 0.7554 0.7554 4.7027 4.7027 4.7810 4.7810 6.3218 6.3218 6.4291 6.4291 7.6496 7.6496 k = 0.2424 0.4199-0.0000 ( 9884 PWs) bands (ev): -13.9758 -13.9758 -13.8877 -13.8877 -13.0685 -13.0685 -12.9980 -12.9980 -12.9449 -12.9449 -12.9293 -12.9293 -5.1937 -5.1937 -5.1611 -5.1611 -3.1780 -3.1780 -3.0204 -3.0204 -2.8274 -2.8274 -2.7667 -2.7667 -2.1518 -2.1518 -1.6211 -1.6211 -0.7928 -0.7928 -0.6150 -0.6150 -0.5653 -0.5653 -0.3153 -0.3153 -0.2437 -0.2437 -0.1294 -0.1294 0.0952 0.0952 0.2519 0.2519 0.7120 0.7120 0.7387 0.7387 4.6908 4.6908 4.7771 4.7771 6.3412 6.3412 6.4653 6.4653 7.6209 7.6209 k = 0.2323 0.4024-0.0000 ( 9880 PWs) bands (ev): -13.9843 -13.9843 -13.8861 -13.8861 -13.0626 -13.0626 -12.9988 -12.9988 -12.9421 -12.9421 -12.9266 -12.9266 -5.2036 -5.2036 -5.1682 -5.1682 -3.1800 -3.1800 -3.0288 -3.0288 -2.8271 -2.8271 -2.7682 -2.7682 -2.1825 -2.1825 -1.5872 -1.5872 -0.7715 -0.7715 -0.6020 -0.6020 -0.5494 -0.5494 -0.2969 -0.2969 -0.2293 -0.2293 -0.1396 -0.1396 0.0971 0.0971 0.2446 0.2446 0.6918 0.6918 0.7200 0.7200 4.6782 4.6782 4.7721 4.7721 6.3615 6.3615 6.5037 6.5037 7.5842 7.5842 k = 0.2222 0.3849-0.0000 ( 9880 PWs) bands (ev): -13.9931 -13.9931 -13.8850 -13.8850 -13.0562 -13.0562 -12.9990 -12.9990 -12.9393 -12.9393 -12.9240 -12.9240 -5.2142 -5.2142 -5.1760 -5.1760 -3.1817 -3.1817 -3.0367 -3.0367 -2.8288 -2.8288 -2.7710 -2.7710 -2.2126 -2.2126 -1.5528 -1.5528 -0.7489 -0.7489 -0.5857 -0.5857 -0.5296 -0.5296 -0.2789 -0.2789 -0.2164 -0.2164 -0.1464 -0.1464 0.0980 0.0980 0.2365 0.2365 0.6701 0.6701 0.6994 0.6994 4.6649 4.6649 4.7659 4.7659 6.3815 6.3815 6.5439 6.5439 7.5436 7.5436 k = 0.2121 0.3674-0.0000 ( 9890 PWs) bands (ev): -14.0021 -14.0021 -13.8843 -13.8843 -13.0493 -13.0493 -12.9986 -12.9986 -12.9365 -12.9365 -12.9214 -12.9214 -5.2252 -5.2252 -5.1844 -5.1844 -3.1832 -3.1832 -3.0442 -3.0442 -2.8325 -2.8325 -2.7753 -2.7753 -2.2422 -2.2422 -1.5180 -1.5180 -0.7252 -0.7252 -0.5663 -0.5663 -0.5062 -0.5062 -0.2625 -0.2625 -0.2057 -0.2057 -0.1478 -0.1478 0.0979 0.0979 0.2274 0.2274 0.6473 0.6473 0.6772 0.6772 4.6511 4.6511 4.7586 4.7586 6.3999 6.3999 6.5854 6.5854 7.5022 7.5022 k = 0.2020 0.3499-0.0000 ( 9892 PWs) bands (ev): -14.0112 -14.0112 -13.8840 -13.8840 -13.0422 -13.0422 -12.9976 -12.9976 -12.9339 -12.9339 -12.9189 -12.9189 -5.2366 -5.2366 -5.1934 -5.1934 -3.1843 -3.1843 -3.0512 -3.0512 -2.8382 -2.8382 -2.7810 -2.7810 -2.2711 -2.2711 -1.4828 -1.4828 -0.7005 -0.7005 -0.5436 -0.5436 -0.4798 -0.4798 -0.2504 -0.2504 -0.1960 -0.1960 -0.1427 -0.1427 0.0970 0.0970 0.2176 0.2176 0.6236 0.6236 0.6536 0.6536 4.6367 4.6367 4.7502 4.7502 6.4152 6.4152 6.6276 6.6276 7.4631 7.4631 k = 0.1919 0.3324-0.0000 ( 9882 PWs) bands (ev): -14.0203 -14.0203 -13.8841 -13.8841 -13.0347 -13.0347 -12.9959 -12.9959 -12.9313 -12.9313 -12.9165 -12.9165 -5.2483 -5.2483 -5.2027 -5.2027 -3.1851 -3.1851 -3.0578 -3.0578 -2.8457 -2.8457 -2.7881 -2.7881 -2.2992 -2.2992 -1.4476 -1.4476 -0.6749 -0.6749 -0.5180 -0.5180 -0.4509 -0.4509 -0.2450 -0.2450 -0.1831 -0.1831 -0.1324 -0.1324 0.0952 0.0952 0.2072 0.2072 0.5992 0.5992 0.6288 0.6288 4.6219 4.6219 4.7411 4.7411 6.4255 6.4255 6.6701 6.6701 7.4293 7.4293 k = 0.1818 0.3149-0.0000 ( 9890 PWs) bands (ev): -14.0294 -14.0294 -13.8846 -13.8846 -13.0270 -13.0270 -12.9938 -12.9938 -12.9287 -12.9287 -12.9142 -12.9142 -5.2602 -5.2602 -5.2124 -5.2124 -3.1857 -3.1857 -3.0639 -3.0639 -2.8548 -2.8548 -2.7963 -2.7963 -2.3264 -2.3264 -1.4123 -1.4123 -0.6487 -0.6487 -0.4898 -0.4898 -0.4206 -0.4206 -0.2454 -0.2454 -0.1658 -0.1658 -0.1191 -0.1191 0.0927 0.0927 0.1963 0.1963 0.5744 0.5744 0.6031 0.6031 4.6067 4.6067 4.7311 4.7311 6.4287 6.4287 6.7121 6.7121 7.4036 7.4036 k = 0.1717 0.2974-0.0000 ( 9890 PWs) bands (ev): -14.0384 -14.0384 -13.8854 -13.8854 -13.0192 -13.0192 -12.9911 -12.9911 -12.9263 -12.9263 -12.9122 -12.9122 -5.2722 -5.2722 -5.2222 -5.2222 -3.1861 -3.1861 -3.0696 -3.0696 -2.8653 -2.8653 -2.8054 -2.8054 -2.3525 -2.3525 -1.3772 -1.3772 -0.6221 -0.6221 -0.4594 -0.4594 -0.3899 -0.3899 -0.2480 -0.2480 -0.1455 -0.1455 -0.1043 -0.1043 0.0895 0.0895 0.1853 0.1853 0.5496 0.5496 0.5770 0.5770 4.5913 4.5913 4.7204 4.7204 6.4229 6.4229 6.7531 6.7531 7.3888 7.3888 k = 0.1616 0.2799-0.0000 ( 9885 PWs) bands (ev): -14.0472 -14.0472 -13.8864 -13.8864 -13.0113 -13.0113 -12.9879 -12.9879 -12.9240 -12.9240 -12.9102 -12.9102 -5.2842 -5.2842 -5.2321 -5.2321 -3.1863 -3.1863 -3.0748 -3.0748 -2.8769 -2.8769 -2.8153 -2.8153 -2.3775 -2.3775 -1.3424 -1.3424 -0.5952 -0.5952 -0.4273 -0.4273 -0.3609 -0.3609 -0.2500 -0.2500 -0.1237 -0.1237 -0.0887 -0.0887 0.0855 0.0855 0.1746 0.1746 0.5249 0.5249 0.5509 0.5509 4.5758 4.5758 4.7093 4.7093 6.4067 6.4067 6.7924 6.7924 7.3865 7.3865 k = 0.1515 0.2624-0.0000 ( 9873 PWs) bands (ev): -14.0558 -14.0558 -13.8877 -13.8877 -13.0035 -13.0035 -12.9844 -12.9844 -12.9218 -12.9218 -12.9085 -12.9085 -5.2961 -5.2961 -5.2420 -5.2420 -3.1864 -3.1864 -3.0797 -3.0797 -2.8893 -2.8893 -2.8257 -2.8257 -2.4013 -2.4013 -1.3081 -1.3081 -0.5682 -0.5682 -0.3944 -0.3944 -0.3361 -0.3361 -0.2485 -0.2485 -0.1010 -0.1010 -0.0726 -0.0726 0.0809 0.0809 0.1649 0.1649 0.5003 0.5003 0.5253 0.5253 4.5604 4.5604 4.6978 4.6978 6.3801 6.3801 6.8296 6.8296 7.3975 7.3975 k = 0.1414 0.2449-0.0000 ( 9881 PWs) bands (ev): -14.0641 -14.0641 -13.8893 -13.8893 -12.9957 -12.9957 -12.9804 -12.9804 -12.9197 -12.9197 -12.9070 -12.9070 -5.3079 -5.3079 -5.2517 -5.2517 -3.1866 -3.1866 -3.0843 -3.0843 -2.9022 -2.9022 -2.8362 -2.8362 -2.4239 -2.4239 -1.2745 -1.2745 -0.5414 -0.5414 -0.3618 -0.3618 -0.3183 -0.3183 -0.2409 -0.2409 -0.0783 -0.0783 -0.0560 -0.0560 0.0757 0.0757 0.1566 0.1566 0.4759 0.4759 0.5012 0.5012 4.5451 4.5451 4.6860 4.6860 6.3438 6.3438 6.8639 6.8639 7.4209 7.4209 k = 0.1313 0.2274-0.0000 ( 9883 PWs) bands (ev): -14.0722 -14.0722 -13.8909 -13.8909 -12.9880 -12.9880 -12.9762 -12.9762 -12.9178 -12.9178 -12.9057 -12.9057 -5.3193 -5.3193 -5.2613 -5.2613 -3.1868 -3.1868 -3.0885 -3.0885 -2.9151 -2.9151 -2.8467 -2.8467 -2.4451 -2.4451 -1.2418 -1.2418 -0.5149 -0.5149 -0.3335 -0.3335 -0.3050 -0.3050 -0.2272 -0.2272 -0.0564 -0.0564 -0.0396 -0.0396 0.0708 0.0708 0.1505 0.1505 0.4513 0.4513 0.4795 0.4795 4.5300 4.5300 4.6742 4.6742 6.2998 6.2998 6.8944 6.8944 7.4555 7.4555 k = 0.1212 0.2099-0.0000 ( 9881 PWs) bands (ev): -14.0798 -14.0798 -13.8927 -13.8927 -12.9806 -12.9806 -12.9718 -12.9718 -12.9160 -12.9160 -12.9046 -12.9046 -5.3303 -5.3303 -5.2705 -5.2705 -3.1873 -3.1873 -3.0924 -3.0924 -2.9280 -2.9280 -2.8570 -2.8570 -2.4649 -2.4649 -1.2102 -1.2102 -0.4889 -0.4889 -0.3199 -0.3199 -0.2831 -0.2831 -0.2110 -0.2110 -0.0366 -0.0366 -0.0248 -0.0248 0.0682 0.0682 0.1469 0.1469 0.4265 0.4265 0.4612 0.4612 4.5154 4.5154 4.6625 4.6625 6.2500 6.2500 6.9204 6.9204 7.4993 7.4993 k = 0.1111 0.1925-0.0000 ( 9879 PWs) bands (ev): -14.0870 -14.0870 -13.8946 -13.8946 -12.9735 -12.9735 -12.9672 -12.9672 -12.9144 -12.9144 -12.9037 -12.9037 -5.3408 -5.3408 -5.2793 -5.2793 -3.1881 -3.1881 -3.0960 -3.0960 -2.9404 -2.9404 -2.8667 -2.8667 -2.4834 -2.4834 -1.1800 -1.1800 -0.4637 -0.4637 -0.3171 -0.3171 -0.2541 -0.2541 -0.1956 -0.1956 -0.0228 -0.0228 -0.0121 -0.0121 0.0713 0.0713 0.1462 0.1462 0.4020 0.4020 0.4468 0.4468 4.5014 4.5014 4.6510 4.6510 6.1967 6.1967 6.9409 6.9409 7.5505 7.5505 k = 0.1010 0.1750-0.0000 ( 9873 PWs) bands (ev): -14.0937 -14.0937 -13.8964 -13.8964 -12.9667 -12.9667 -12.9625 -12.9625 -12.9129 -12.9129 -12.9032 -12.9032 -5.3507 -5.3507 -5.2877 -5.2877 -3.1893 -3.1893 -3.0993 -3.0993 -2.9520 -2.9520 -2.8757 -2.8757 -2.5003 -2.5003 -1.1514 -1.1514 -0.4396 -0.4396 -0.3169 -0.3169 -0.2250 -0.2250 -0.1822 -0.1822 -0.0210 -0.0210 0.0009 0.0009 0.0820 0.0820 0.1484 0.1484 0.3781 0.3781 0.4369 0.4369 4.4881 4.4881 4.6399 4.6399 6.1420 6.1420 6.9553 6.9553 7.6076 7.6076 k = 0.0909 0.1575-0.0000 ( 9873 PWs) bands (ev): -14.0999 -14.0999 -13.8983 -13.8983 -12.9604 -12.9604 -12.9578 -12.9578 -12.9117 -12.9117 -12.9028 -12.9028 -5.3600 -5.3600 -5.2955 -5.2955 -3.1909 -3.1909 -3.1023 -3.1023 -2.9628 -2.9628 -2.8840 -2.8840 -2.5157 -2.5157 -1.1247 -1.1247 -0.4170 -0.4170 -0.3168 -0.3168 -0.1981 -0.1981 -0.1704 -0.1704 -0.0273 -0.0273 0.0112 0.0112 0.0979 0.0979 0.1533 0.1533 0.3555 0.3555 0.4316 0.4316 4.4756 4.4756 4.6294 4.6294 6.0875 6.0875 6.9633 6.9633 7.6691 7.6691 k = 0.0808 0.1400-0.0000 ( 9873 PWs) bands (ev): -14.1056 -14.1056 -13.9000 -13.9000 -12.9545 -12.9545 -12.9530 -12.9530 -12.9106 -12.9106 -12.9028 -12.9028 -5.3685 -5.3685 -5.3026 -5.3026 -3.1929 -3.1929 -3.1050 -3.1050 -2.9726 -2.9726 -2.8913 -2.8913 -2.5296 -2.5296 -1.1000 -1.1000 -0.3965 -0.3965 -0.3154 -0.3154 -0.1754 -0.1754 -0.1591 -0.1591 -0.0371 -0.0371 0.0170 0.0170 0.1155 0.1155 0.1601 0.1601 0.3349 0.3349 0.4312 0.4312 4.4641 4.4641 4.6195 4.6195 6.0348 6.0348 6.9652 6.9652 7.7340 7.7340 k = 0.0707 0.1225-0.0000 ( 9875 PWs) bands (ev): -14.1106 -14.1106 -13.9017 -13.9017 -12.9494 -12.9494 -12.9482 -12.9482 -12.9097 -12.9097 -12.9030 -12.9030 -5.3762 -5.3762 -5.3091 -5.3091 -3.1951 -3.1951 -3.1074 -3.1074 -2.9811 -2.9811 -2.8977 -2.8977 -2.5420 -2.5420 -1.0777 -1.0777 -0.3793 -0.3793 -0.3116 -0.3116 -0.1593 -0.1593 -0.1463 -0.1463 -0.0470 -0.0470 0.0179 0.0179 0.1319 0.1319 0.1676 0.1676 0.3170 0.3170 0.4352 0.4352 4.4536 4.4536 4.6104 4.6104 5.9853 5.9853 6.9618 6.9618 7.8011 7.8011 k = 0.0606 0.1050-0.0000 ( 9867 PWs) bands (ev): -14.1151 -14.1151 -13.9032 -13.9032 -12.9449 -12.9449 -12.9436 -12.9436 -12.9090 -12.9090 -12.9034 -12.9034 -5.3831 -5.3831 -5.3148 -5.3148 -3.1976 -3.1976 -3.1096 -3.1096 -2.9885 -2.9885 -2.9031 -2.9031 -2.5527 -2.5527 -1.0578 -1.0578 -0.3668 -0.3668 -0.3039 -0.3039 -0.1484 -0.1484 -0.1354 -0.1354 -0.0535 -0.0535 0.0146 0.0146 0.1454 0.1454 0.1748 0.1748 0.3028 0.3028 0.4427 0.4427 4.4443 4.4443 4.6023 4.6023 5.9401 5.9401 6.9547 6.9547 7.8696 7.8696 k = 0.0505 0.0875-0.0000 ( 9855 PWs) bands (ev): -14.1189 -14.1189 -13.9045 -13.9045 -12.9408 -12.9408 -12.9393 -12.9393 -12.9085 -12.9085 -12.9041 -12.9041 -5.3889 -5.3889 -5.3198 -5.3198 -3.2001 -3.2001 -3.1115 -3.1115 -2.9945 -2.9945 -2.9076 -2.9076 -2.5618 -2.5618 -1.0407 -1.0407 -0.3593 -0.3593 -0.2918 -0.2918 -0.1405 -0.1405 -0.1313 -0.1313 -0.0531 -0.0531 0.0080 0.0080 0.1543 0.1543 0.1808 0.1808 0.2932 0.2932 0.4524 0.4524 4.4363 4.4363 4.5953 4.5953 5.9002 5.9002 6.9452 6.9452 7.9379 7.9379 k = 0.0404 0.0700-0.0000 ( 9865 PWs) bands (ev): -14.1220 -14.1220 -13.9057 -13.9057 -12.9371 -12.9371 -12.9357 -12.9357 -12.9081 -12.9081 -12.9049 -12.9049 -5.3938 -5.3938 -5.3239 -5.3239 -3.2024 -3.2024 -3.1131 -3.1131 -2.9994 -2.9994 -2.9111 -2.9111 -2.5692 -2.5692 -1.0265 -1.0265 -0.3556 -0.3556 -0.2765 -0.2765 -0.1434 -0.1434 -0.1253 -0.1253 -0.0461 -0.0461 -0.0011 -0.0011 0.1581 0.1581 0.1857 0.1857 0.2884 0.2884 0.4628 0.4628 4.4296 4.4296 4.5894 4.5894 5.8664 5.8664 6.9351 6.9351 8.0023 8.0023 k = 0.0303 0.0525-0.0000 ( 9879 PWs) bands (ev): -14.1245 -14.1245 -13.9066 -13.9066 -12.9340 -12.9340 -12.9327 -12.9327 -12.9080 -12.9080 -12.9059 -12.9059 -5.3976 -5.3976 -5.3271 -5.3271 -3.2045 -3.2045 -3.1144 -3.1144 -3.0030 -3.0030 -2.9138 -2.9138 -2.5751 -2.5751 -1.0152 -1.0152 -0.3540 -0.3540 -0.2595 -0.2595 -0.1555 -0.1555 -0.1156 -0.1156 -0.0367 -0.0367 -0.0114 -0.0114 0.1573 0.1573 0.1895 0.1895 0.2876 0.2876 0.4724 0.4724 4.4244 4.4244 4.5847 4.5847 5.8394 5.8394 6.9256 6.9256 8.0471 8.0471 k = 0.0202 0.0350-0.0000 ( 9881 PWs) bands (ev): -14.1263 -14.1263 -13.9072 -13.9072 -12.9316 -12.9316 -12.9304 -12.9304 -12.9080 -12.9080 -12.9067 -12.9067 -5.4004 -5.4004 -5.3294 -5.3294 -3.2060 -3.2060 -3.1154 -3.1154 -3.0056 -3.0056 -2.9157 -2.9157 -2.5792 -2.5792 -1.0072 -1.0072 -0.3535 -0.3535 -0.2417 -0.2417 -0.1709 -0.1709 -0.1058 -0.1058 -0.0280 -0.0280 -0.0217 -0.0217 0.1544 0.1544 0.1922 0.1922 0.2889 0.2889 0.4802 0.4802 4.4206 4.4206 4.5813 4.5813 5.8197 5.8197 6.9181 6.9181 8.0686 8.0686 k = 0.0101 0.0175-0.0000 ( 9889 PWs) bands (ev): -14.1273 -14.1273 -13.9076 -13.9076 -12.9301 -12.9301 -12.9289 -12.9289 -12.9081 -12.9081 -12.9072 -12.9072 -5.4021 -5.4021 -5.3308 -5.3308 -3.2070 -3.2070 -3.1160 -3.1160 -3.0071 -3.0071 -2.9169 -2.9169 -2.5817 -2.5817 -1.0023 -1.0023 -0.3533 -0.3533 -0.2238 -0.2238 -0.1877 -0.1877 -0.0979 -0.0979 -0.0302 -0.0302 -0.0218 -0.0218 0.1515 0.1515 0.1938 0.1938 0.2903 0.2903 0.4851 0.4851 4.4183 4.4183 4.5792 4.5792 5.8077 5.8077 6.9132 6.9132 8.0801 8.0801 k = 0.0000 0.0000 0.0000 ( 9875 PWs) bands (ev): -14.1277 -14.1277 -13.9077 -13.9077 -12.9296 -12.9296 -12.9283 -12.9283 -12.9083 -12.9083 -12.9073 -12.9073 -5.4026 -5.4026 -5.3313 -5.3313 -3.2073 -3.2073 -3.1162 -3.1162 -3.0076 -3.0076 -2.9172 -2.9172 -2.5826 -2.5826 -1.0006 -1.0006 -0.3533 -0.3533 -0.2082 -0.2082 -0.2029 -0.2029 -0.0946 -0.0946 -0.0336 -0.0336 -0.0197 -0.0197 0.1503 0.1503 0.1943 0.1943 0.2910 0.2910 0.4868 0.4868 4.4175 4.4175 4.5786 4.5786 5.8037 5.8037 6.9115 6.9115 8.0831 8.0848 k = 0.0000 0.0000 0.0000 ( 9875 PWs) bands (ev): -14.1277 -14.1277 -13.9077 -13.9077 -12.9296 -12.9296 -12.9283 -12.9283 -12.9083 -12.9083 -12.9073 -12.9073 -5.4026 -5.4026 -5.3313 -5.3313 -3.2073 -3.2073 -3.1162 -3.1162 -3.0076 -3.0076 -2.9172 -2.9172 -2.5826 -2.5826 -1.0006 -1.0006 -0.3533 -0.3533 -0.2082 -0.2082 -0.2029 -0.2029 -0.0946 -0.0946 -0.0336 -0.0336 -0.0197 -0.0197 0.1503 0.1503 0.1943 0.1943 0.2910 0.2910 0.4868 0.4868 4.4175 4.4175 4.5786 4.5786 5.8037 5.8037 6.9115 6.9115 8.0830 8.0835 k = 0.0000 0.0000 0.0204 ( 9881 PWs) bands (ev): -14.1275 -14.1275 -13.9080 -13.9080 -12.9295 -12.9295 -12.9283 -12.9283 -12.9083 -12.9083 -12.9073 -12.9073 -5.4026 -5.4026 -5.3314 -5.3314 -3.2074 -3.2074 -3.1165 -3.1165 -3.0076 -3.0076 -2.9175 -2.9175 -2.5810 -2.5810 -1.0030 -1.0030 -0.3532 -0.3532 -0.2091 -0.2091 -0.2028 -0.2028 -0.0950 -0.0950 -0.0335 -0.0335 -0.0188 -0.0188 0.1506 0.1506 0.1949 0.1949 0.2918 0.2918 0.4870 0.4870 4.4169 4.4169 4.5785 4.5785 5.8072 5.8072 6.9112 6.9112 8.0836 8.0837 k = 0.0000 0.0000 0.0408 ( 9881 PWs) bands (ev): -14.1267 -14.1267 -13.9088 -13.9088 -12.9295 -12.9295 -12.9282 -12.9282 -12.9084 -12.9084 -12.9074 -12.9074 -5.4024 -5.4024 -5.3317 -5.3317 -3.2075 -3.2075 -3.1172 -3.1172 -3.0078 -3.0078 -2.9181 -2.9181 -2.5763 -2.5763 -1.0101 -1.0101 -0.3530 -0.3530 -0.2117 -0.2117 -0.2024 -0.2024 -0.0959 -0.0959 -0.0333 -0.0333 -0.0164 -0.0164 0.1514 0.1514 0.1965 0.1965 0.2943 0.2943 0.4876 0.4876 4.4153 4.4153 4.5784 4.5784 5.8175 5.8175 6.9102 6.9102 8.0856 8.0882 k = 0.0000 0.0000 0.0613 ( 9893 PWs) bands (ev): -14.1255 -14.1255 -13.9102 -13.9102 -12.9293 -12.9293 -12.9281 -12.9281 -12.9085 -12.9085 -12.9075 -12.9075 -5.4021 -5.4021 -5.3322 -5.3322 -3.2077 -3.2077 -3.1185 -3.1185 -3.0080 -3.0080 -2.9193 -2.9193 -2.5684 -2.5684 -1.0219 -1.0219 -0.3525 -0.3525 -0.2158 -0.2158 -0.2018 -0.2018 -0.0973 -0.0973 -0.0328 -0.0328 -0.0126 -0.0126 0.1528 0.1528 0.1992 0.1992 0.2985 0.2985 0.4886 0.4886 4.4127 4.4127 4.5782 4.5782 5.8344 5.8344 6.9086 6.9086 8.0883 8.0887 k = 0.0000 0.0000 0.0817 ( 9881 PWs) bands (ev): -14.1238 -14.1238 -13.9120 -13.9120 -12.9291 -12.9291 -12.9279 -12.9279 -12.9086 -12.9086 -12.9077 -12.9077 -5.4017 -5.4017 -5.3329 -5.3329 -3.2079 -3.2079 -3.1202 -3.1202 -3.0082 -3.0082 -2.9209 -2.9209 -2.5575 -2.5575 -1.0381 -1.0381 -0.3520 -0.3520 -0.2212 -0.2212 -0.2009 -0.2009 -0.0993 -0.0993 -0.0323 -0.0323 -0.0080 -0.0080 0.1549 0.1549 0.2028 0.2028 0.3041 0.3041 0.4900 0.4900 4.4094 4.4094 4.5779 4.5779 5.8574 5.8574 6.9064 6.9064 8.0921 8.0927 k = 0.0000 0.0000 0.1021 ( 9881 PWs) bands (ev): -14.1216 -14.1216 -13.9144 -13.9144 -12.9289 -12.9289 -12.9277 -12.9277 -12.9088 -12.9088 -12.9079 -12.9079 -5.4012 -5.4012 -5.3338 -5.3338 -3.2082 -3.2082 -3.1224 -3.1224 -3.0086 -3.0086 -2.9229 -2.9229 -2.5434 -2.5434 -1.0587 -1.0587 -0.3514 -0.3514 -0.2274 -0.2274 -0.1999 -0.1999 -0.1017 -0.1017 -0.0317 -0.0317 -0.0031 -0.0031 0.1580 0.1580 0.2074 0.2074 0.3112 0.3112 0.4916 0.4916 4.4057 4.4057 4.5775 4.5775 5.8861 5.8861 6.9034 6.9034 8.0972 8.0976 k = 0.0000 0.0000 0.1225 ( 9869 PWs) bands (ev): -14.1190 -14.1190 -13.9173 -13.9173 -12.9286 -12.9286 -12.9274 -12.9274 -12.9091 -12.9091 -12.9081 -12.9081 -5.4006 -5.4006 -5.3349 -5.3349 -3.2084 -3.2084 -3.1251 -3.1251 -3.0089 -3.0089 -2.9254 -2.9254 -2.5263 -2.5263 -1.0832 -1.0832 -0.3507 -0.3507 -0.2343 -0.2343 -0.1986 -0.1986 -0.1045 -0.1045 -0.0310 -0.0310 0.0018 0.0018 0.1620 0.1620 0.2128 0.2128 0.3194 0.3194 0.4936 0.4936 4.4019 4.4019 4.5767 4.5767 5.9198 5.9198 6.8998 6.8998 8.1034 8.1035 k = 0.0000 0.0000 0.1429 ( 9905 PWs) bands (ev): -14.1159 -14.1159 -13.9206 -13.9206 -12.9283 -12.9283 -12.9271 -12.9271 -12.9094 -12.9094 -12.9084 -12.9084 -5.3999 -5.3999 -5.3361 -5.3361 -3.2087 -3.2087 -3.1281 -3.1281 -3.0093 -3.0093 -2.9283 -2.9283 -2.5062 -2.5062 -1.1116 -1.1116 -0.3499 -0.3499 -0.2415 -0.2415 -0.1971 -0.1971 -0.1076 -0.1076 -0.0304 -0.0304 0.0061 0.0061 0.1672 0.1672 0.2189 0.2189 0.3288 0.3288 0.4957 0.4957 4.3984 4.3984 4.5757 4.5757 5.9578 5.9578 6.8953 6.8953 8.1107 8.1110 k = 0.0000 0.0000 0.1633 ( 9905 PWs) bands (ev): -14.1123 -14.1123 -13.9245 -13.9245 -12.9279 -12.9279 -12.9267 -12.9267 -12.9097 -12.9097 -12.9088 -12.9088 -5.3990 -5.3990 -5.3376 -5.3376 -3.2090 -3.2090 -3.1315 -3.1315 -3.0096 -3.0096 -2.9315 -2.9315 -2.4831 -2.4831 -1.1435 -1.1435 -0.3492 -0.3492 -0.2488 -0.2488 -0.1954 -0.1954 -0.1109 -0.1109 -0.0297 -0.0297 0.0096 0.0096 0.1736 0.1736 0.2256 0.2256 0.3391 0.3391 0.4980 0.4980 4.3954 4.3954 4.5743 4.5743 5.9995 5.9995 6.8901 6.8901 8.1189 8.1193 k = 0.0000 0.0000 0.1838 ( 9911 PWs) bands (ev): -14.1084 -14.1084 -13.9287 -13.9287 -12.9275 -12.9275 -12.9263 -12.9263 -12.9101 -12.9101 -12.9091 -12.9091 -5.3981 -5.3981 -5.3392 -5.3392 -3.2092 -3.2092 -3.1352 -3.1352 -3.0099 -3.0099 -2.9351 -2.9351 -2.4572 -2.4572 -1.1787 -1.1787 -0.3484 -0.3484 -0.2562 -0.2562 -0.1936 -0.1936 -0.1144 -0.1144 -0.0291 -0.0291 0.0121 0.0121 0.1811 0.1811 0.2327 0.2327 0.3501 0.3501 0.5004 0.5004 4.3932 4.3932 4.5725 4.5725 6.0440 6.0440 6.8840 6.8840 8.1283 8.1287 k = 0.0000 0.0000 0.2042 ( 9911 PWs) bands (ev): -14.1040 -14.1040 -13.9334 -13.9334 -12.9270 -12.9270 -12.9258 -12.9258 -12.9105 -12.9105 -12.9095 -12.9095 -5.3970 -5.3970 -5.3409 -5.3409 -3.2094 -3.2094 -3.1391 -3.1391 -3.0101 -3.0101 -2.9390 -2.9390 -2.4284 -2.4284 -1.2168 -1.2168 -0.3476 -0.3476 -0.2634 -0.2634 -0.1917 -0.1917 -0.1180 -0.1180 -0.0286 -0.0286 0.0135 0.0135 0.1897 0.1897 0.2401 0.2401 0.3617 0.3617 0.5028 0.5028 4.3920 4.3920 4.5701 4.5701 6.0908 6.0908 6.8770 6.8770 8.1385 8.1389 k = 0.0000 0.0000 0.2246 ( 9887 PWs) bands (ev): -14.0992 -14.0992 -13.9385 -13.9385 -12.9265 -12.9265 -12.9253 -12.9253 -12.9110 -12.9110 -12.9100 -12.9100 -5.3957 -5.3957 -5.3428 -5.3428 -3.2094 -3.2094 -3.1433 -3.1433 -3.0102 -3.0102 -2.9431 -2.9431 -2.3970 -2.3970 -1.2576 -1.2576 -0.3468 -0.3468 -0.2704 -0.2704 -0.1896 -0.1896 -0.1216 -0.1216 -0.0280 -0.0280 0.0138 0.0138 0.1991 0.1991 0.2476 0.2476 0.3736 0.3736 0.5051 0.5051 4.3920 4.3920 4.5672 4.5672 6.1390 6.1390 6.8689 6.8689 8.1495 8.1495 k = 0.0000 0.0000 0.2450 ( 9905 PWs) bands (ev): -14.0941 -14.0941 -13.9440 -13.9440 -12.9260 -12.9260 -12.9248 -12.9248 -12.9115 -12.9115 -12.9105 -12.9105 -5.3944 -5.3944 -5.3448 -5.3448 -3.2093 -3.2093 -3.1476 -3.1476 -3.0101 -3.0101 -2.9475 -2.9475 -2.3630 -2.3630 -1.3008 -1.3008 -0.3459 -0.3459 -0.2772 -0.2772 -0.1875 -0.1875 -0.1252 -0.1252 -0.0275 -0.0275 0.0133 0.0133 0.2091 0.2091 0.2550 0.2550 0.3858 0.3858 0.5072 0.5072 4.3932 4.3932 4.5635 4.5635 6.1882 6.1882 6.8598 6.8598 8.1607 8.1612 k = 0.0000 0.0000 0.2654 ( 9911 PWs) bands (ev): -14.0886 -14.0886 -13.9499 -13.9499 -12.9254 -12.9254 -12.9243 -12.9243 -12.9120 -12.9120 -12.9110 -12.9110 -5.3929 -5.3929 -5.3470 -5.3470 -3.2090 -3.2090 -3.1521 -3.1521 -3.0099 -3.0099 -2.9519 -2.9519 -2.3265 -2.3265 -1.3461 -1.3461 -0.3451 -0.3451 -0.2836 -0.2836 -0.1852 -0.1852 -0.1287 -0.1287 -0.0270 -0.0270 0.0119 0.0119 0.2194 0.2194 0.2623 0.2623 0.3980 0.3980 0.5090 0.5090 4.3958 4.3958 4.5592 4.5592 6.2375 6.2375 6.8494 6.8494 8.1725 8.1727 k = 0.0000 0.0000 0.2858 ( 9917 PWs) bands (ev): -14.0828 -14.0828 -13.9560 -13.9560 -12.9248 -12.9248 -12.9237 -12.9237 -12.9125 -12.9125 -12.9115 -12.9115 -5.3913 -5.3913 -5.3492 -5.3492 -3.2086 -3.2086 -3.1566 -3.1566 -3.0095 -3.0095 -2.9565 -2.9565 -2.2878 -2.2878 -1.3933 -1.3933 -0.3441 -0.3441 -0.2897 -0.2897 -0.1829 -0.1829 -0.1323 -0.1323 -0.0265 -0.0265 0.0100 0.0100 0.2298 0.2298 0.2691 0.2691 0.4101 0.4101 0.5105 0.5105 4.3997 4.3997 4.5541 4.5541 6.2866 6.2866 6.8378 6.8378 8.1848 8.1856 k = 0.0000 0.0000 0.3063 ( 9893 PWs) bands (ev): -14.0767 -14.0767 -13.9624 -13.9624 -12.9242 -12.9242 -12.9230 -12.9230 -12.9131 -12.9131 -12.9121 -12.9121 -5.3895 -5.3895 -5.3516 -5.3516 -3.2079 -3.2079 -3.1611 -3.1611 -3.0089 -3.0089 -2.9611 -2.9611 -2.2468 -2.2468 -1.4421 -1.4421 -0.3430 -0.3430 -0.2954 -0.2954 -0.1806 -0.1806 -0.1357 -0.1357 -0.0259 -0.0259 0.0075 0.0075 0.2399 0.2399 0.2755 0.2755 0.4219 0.4219 0.5116 0.5116 4.4049 4.4049 4.5483 4.5483 6.3349 6.3349 6.8247 6.8247 8.1971 8.1971 k = 0.0000 0.0000 0.3267 ( 9893 PWs) bands (ev): -14.0703 -14.0703 -13.9691 -13.9691 -12.9235 -12.9235 -12.9224 -12.9224 -12.9137 -12.9137 -12.9127 -12.9127 -5.3877 -5.3877 -5.3540 -5.3540 -3.2070 -3.2070 -3.1656 -3.1656 -3.0080 -3.0080 -2.9657 -2.9657 -2.2038 -2.2038 -1.4923 -1.4923 -0.3418 -0.3418 -0.3008 -0.3008 -0.1781 -0.1781 -0.1391 -0.1391 -0.0252 -0.0252 0.0048 0.0048 0.2497 0.2497 0.2811 0.2811 0.4334 0.4334 0.5121 0.5121 4.4112 4.4112 4.5416 4.5416 6.3819 6.3819 6.8101 6.8101 8.2096 8.2102 k = 0.0000 0.0000 0.3471 ( 9899 PWs) bands (ev): -14.0636 -14.0636 -13.9760 -13.9760 -12.9229 -12.9229 -12.9217 -12.9217 -12.9144 -12.9144 -12.9134 -12.9134 -5.3857 -5.3857 -5.3565 -5.3565 -3.2058 -3.2058 -3.1700 -3.1700 -3.0068 -3.0068 -2.9702 -2.9702 -2.1590 -2.1590 -1.5436 -1.5436 -0.3405 -0.3405 -0.3057 -0.3057 -0.1757 -0.1757 -0.1423 -0.1423 -0.0244 -0.0244 0.0019 0.0019 0.2588 0.2588 0.2860 0.2860 0.4443 0.4443 0.5119 0.5119 4.4187 4.4187 4.5342 4.5342 6.4273 6.4273 6.7938 6.7938 8.2218 8.2219 k = 0.0000 0.0000 0.3675 ( 9911 PWs) bands (ev): -14.0567 -14.0567 -13.9831 -13.9831 -12.9222 -12.9222 -12.9210 -12.9210 -12.9150 -12.9150 -12.9140 -12.9140 -5.3836 -5.3836 -5.3590 -5.3590 -3.2044 -3.2044 -3.1743 -3.1743 -3.0054 -3.0054 -2.9746 -2.9746 -2.1124 -2.1124 -1.5957 -1.5957 -0.3390 -0.3390 -0.3103 -0.3103 -0.1732 -0.1732 -0.1455 -0.1455 -0.0234 -0.0234 -0.0012 -0.0012 0.2672 0.2672 0.2900 0.2900 0.4546 0.4546 0.5111 0.5111 4.4270 4.4270 4.5261 4.5261 6.4708 6.4708 6.7757 6.7757 8.2335 8.2335 k = 0.0000 0.0000 0.3879 ( 9899 PWs) bands (ev): -14.0497 -14.0497 -13.9904 -13.9904 -12.9215 -12.9215 -12.9204 -12.9204 -12.9157 -12.9157 -12.9147 -12.9147 -5.3814 -5.3814 -5.3616 -5.3616 -3.2027 -3.2027 -3.1785 -3.1785 -3.0036 -3.0036 -2.9788 -2.9788 -2.0644 -2.0644 -1.6484 -1.6484 -0.3373 -0.3373 -0.3146 -0.3146 -0.1707 -0.1707 -0.1486 -0.1486 -0.0222 -0.0222 -0.0042 -0.0042 0.2746 0.2746 0.2930 0.2930 0.4642 0.4642 0.5094 0.5094 4.4362 4.4362 4.5173 4.5173 6.5122 6.5122 6.7557 6.7557 8.2445 8.2445 k = 0.0000 0.0000 0.4084 ( 9887 PWs) bands (ev): -14.0425 -14.0425 -13.9978 -13.9978 -12.9208 -12.9208 -12.9196 -12.9196 -12.9164 -12.9164 -12.9154 -12.9154 -5.3791 -5.3791 -5.3641 -5.3641 -3.2006 -3.2006 -3.1824 -3.1824 -3.0016 -3.0016 -2.9829 -2.9829 -2.0149 -2.0149 -1.7015 -1.7015 -0.3354 -0.3354 -0.3185 -0.3185 -0.1681 -0.1681 -0.1516 -0.1516 -0.0208 -0.0208 -0.0072 -0.0072 0.2811 0.2811 0.2949 0.2949 0.4730 0.4730 0.5070 0.5070 4.4460 4.4460 4.5079 4.5079 6.5512 6.5512 6.7335 6.7335 8.2544 8.2545 k = 0.0000 0.0000 0.4288 ( 9894 PWs) bands (ev): -14.0351 -14.0351 -14.0052 -14.0052 -12.9200 -12.9200 -12.9189 -12.9189 -12.9171 -12.9171 -12.9161 -12.9161 -5.3768 -5.3768 -5.3667 -5.3667 -3.1983 -3.1983 -3.1861 -3.1861 -2.9992 -2.9992 -2.9867 -2.9867 -1.9644 -1.9644 -1.7547 -1.7547 -0.3333 -0.3333 -0.3221 -0.3221 -0.1655 -0.1655 -0.1545 -0.1545 -0.0191 -0.0191 -0.0100 -0.0100 0.2864 0.2864 0.2956 0.2956 0.4810 0.4810 0.5036 0.5036 4.4562 4.4562 4.4980 4.4980 6.5878 6.5878 6.7092 6.7092 8.2631 8.2631 k = 0.0000 0.0000 0.4492 ( 9912 PWs) bands (ev): -14.0277 -14.0277 -14.0127 -14.0127 -12.9193 -12.9193 -12.9182 -12.9182 -12.9178 -12.9178 -12.9168 -12.9168 -5.3743 -5.3743 -5.3693 -5.3693 -3.1957 -3.1957 -3.1896 -3.1896 -2.9965 -2.9965 -2.9903 -2.9903 -1.9129 -1.9129 -1.8078 -1.8078 -0.3309 -0.3309 -0.3253 -0.3253 -0.1628 -0.1628 -0.1573 -0.1573 -0.0172 -0.0172 -0.0126 -0.0126 0.2905 0.2905 0.2952 0.2952 0.4881 0.4881 0.4994 0.4994 4.4667 4.4667 4.4877 4.4877 6.6218 6.6218 6.6825 6.6825 8.2702 8.2702 k = 0.0000 0.0000 0.4696 ( 9918 PWs) bands (ev): -14.0202 -14.0202 -14.0202 -14.0202 -12.9186 -12.9186 -12.9186 -12.9186 -12.9175 -12.9175 -12.9175 -12.9175 -5.3718 -5.3718 -5.3718 -5.3718 -3.1928 -3.1928 -3.1928 -3.1928 -2.9935 -2.9935 -2.9935 -2.9935 -1.8606 -1.8606 -1.8606 -1.8606 -0.3283 -0.3283 -0.3283 -0.3283 -0.1601 -0.1601 -0.1601 -0.1601 -0.0150 -0.0150 -0.0150 -0.0150 0.2935 0.2935 0.2935 0.2935 0.4942 0.4942 0.4942 0.4942 4.4772 4.4772 4.4772 4.4772 6.6534 6.6534 6.6534 6.6534 8.2757 8.2757 k = 0.0000 0.0000 0.4696 ( 9918 PWs) bands (ev): -14.0202 -14.0202 -14.0202 -14.0202 -12.9186 -12.9186 -12.9186 -12.9186 -12.9175 -12.9175 -12.9175 -12.9175 -5.3718 -5.3718 -5.3718 -5.3718 -3.1928 -3.1928 -3.1928 -3.1928 -2.9935 -2.9935 -2.9935 -2.9935 -1.8606 -1.8606 -1.8606 -1.8606 -0.3283 -0.3283 -0.3283 -0.3283 -0.1601 -0.1601 -0.1601 -0.1601 -0.0150 -0.0150 -0.0150 -0.0150 0.2935 0.2935 0.2935 0.2935 0.4942 0.4942 0.4942 0.4942 4.4772 4.4772 4.4772 4.4772 6.6534 6.6534 6.6534 6.6534 8.2757 8.2757 k = 0.0172 0.0100 0.4696 ( 9926 PWs) bands (ev): -14.0200 -14.0200 -14.0200 -14.0200 -12.9188 -12.9188 -12.9188 -12.9188 -12.9177 -12.9177 -12.9177 -12.9177 -5.3713 -5.3713 -5.3713 -5.3713 -3.1924 -3.1924 -3.1924 -3.1924 -2.9932 -2.9932 -2.9932 -2.9932 -1.8603 -1.8603 -1.8603 -1.8603 -0.3289 -0.3289 -0.3289 -0.3289 -0.1612 -0.1612 -0.1612 -0.1612 -0.0144 -0.0144 -0.0144 -0.0144 0.2930 0.2930 0.2930 0.2930 0.4931 0.4931 0.4931 0.4931 4.4778 4.4778 4.4778 4.4778 6.6555 6.6555 6.6555 6.6555 8.2730 8.2731 k = 0.0345 0.0199 0.4696 ( 9926 PWs) bands (ev): -14.0192 -14.0192 -14.0192 -14.0192 -12.9195 -12.9195 -12.9195 -12.9195 -12.9181 -12.9181 -12.9181 -12.9181 -5.3699 -5.3699 -5.3699 -5.3699 -3.1914 -3.1914 -3.1913 -3.1913 -2.9922 -2.9922 -2.9921 -2.9921 -1.8595 -1.8595 -1.8594 -1.8594 -0.3310 -0.3310 -0.3308 -0.3308 -0.1647 -0.1647 -0.1642 -0.1642 -0.0128 -0.0128 -0.0125 -0.0125 0.2914 0.2914 0.2917 0.2917 0.4898 0.4898 0.4901 0.4901 4.4795 4.4795 4.4795 4.4795 6.6618 6.6618 6.6619 6.6619 8.2633 8.2633 k = 0.0517 0.0299 0.4696 ( 9942 PWs) bands (ev): -14.0180 -14.0180 -14.0180 -14.0180 -12.9209 -12.9209 -12.9209 -12.9209 -12.9187 -12.9187 -12.9187 -12.9187 -5.3674 -5.3674 -5.3674 -5.3674 -3.1897 -3.1897 -3.1896 -3.1896 -2.9904 -2.9904 -2.9903 -2.9903 -1.8580 -1.8580 -1.8580 -1.8580 -0.3346 -0.3346 -0.3338 -0.3338 -0.1705 -0.1705 -0.1690 -0.1690 -0.0103 -0.0103 -0.0094 -0.0094 0.2886 0.2886 0.2896 0.2896 0.4846 0.4846 0.4854 0.4854 4.4823 4.4823 4.4823 4.4823 6.6718 6.6718 6.6721 6.6721 8.2479 8.2479 k = 0.0690 0.0398 0.4696 ( 9934 PWs) bands (ev): -14.0163 -14.0163 -14.0163 -14.0163 -12.9229 -12.9229 -12.9229 -12.9229 -12.9194 -12.9194 -12.9194 -12.9194 -5.3640 -5.3640 -5.3640 -5.3640 -3.1875 -3.1875 -3.1872 -3.1872 -2.9879 -2.9879 -2.9876 -2.9876 -1.8561 -1.8561 -1.8561 -1.8561 -0.3398 -0.3398 -0.3381 -0.3381 -0.1786 -0.1786 -0.1754 -0.1754 -0.0072 -0.0072 -0.0052 -0.0052 0.2841 0.2841 0.2866 0.2866 0.4778 0.4778 0.4798 0.4798 4.4862 4.4862 4.4862 4.4862 6.6851 6.6851 6.6857 6.6857 8.2281 8.2281 k = 0.0862 0.0498 0.4696 ( 9914 PWs) bands (ev): -14.0141 -14.0141 -14.0141 -14.0141 -12.9255 -12.9255 -12.9255 -12.9255 -12.9203 -12.9203 -12.9202 -12.9202 -5.3596 -5.3596 -5.3596 -5.3596 -3.1850 -3.1850 -3.1844 -3.1844 -2.9844 -2.9844 -2.9839 -2.9839 -1.8536 -1.8536 -1.8536 -1.8536 -0.3470 -0.3470 -0.3437 -0.3437 -0.1889 -0.1889 -0.1830 -0.1830 -0.0039 -0.0039 -0.0001 -0.0001 0.2778 0.2778 0.2826 0.2826 0.4701 0.4701 0.4741 0.4741 4.4912 4.4912 4.4912 4.4912 6.7009 6.7009 6.7019 6.7019 8.2047 8.2047 k = 0.1034 0.0597 0.4696 ( 9906 PWs) bands (ev): -14.0114 -14.0114 -14.0114 -14.0114 -12.9287 -12.9287 -12.9287 -12.9287 -12.9213 -12.9213 -12.9212 -12.9212 -5.3544 -5.3544 -5.3544 -5.3544 -3.1822 -3.1822 -3.1813 -3.1813 -2.9800 -2.9800 -2.9791 -2.9791 -1.8508 -1.8508 -1.8508 -1.8508 -0.3560 -0.3560 -0.3506 -0.3506 -0.2013 -0.2013 -0.1917 -0.1917 -0.0005 -0.0005 0.0056 0.0056 0.2691 0.2691 0.2774 0.2774 0.4624 0.4624 0.4690 0.4690 4.4971 4.4971 4.4972 4.4972 6.7182 6.7182 6.7200 6.7200 8.1786 8.1786 k = 0.1207 0.0697 0.4696 ( 9902 PWs) bands (ev): -14.0083 -14.0083 -14.0083 -14.0083 -12.9324 -12.9324 -12.9324 -12.9324 -12.9224 -12.9224 -12.9224 -12.9224 -5.3483 -5.3483 -5.3483 -5.3483 -3.1793 -3.1793 -3.1780 -3.1780 -2.9745 -2.9745 -2.9731 -2.9731 -1.8475 -1.8475 -1.8475 -1.8475 -0.3672 -0.3672 -0.3589 -0.3589 -0.2155 -0.2155 -0.2015 -0.2015 0.0025 0.0025 0.0118 0.0118 0.2579 0.2579 0.2709 0.2709 0.4554 0.4554 0.4655 0.4655 4.5040 4.5040 4.5040 4.5040 6.7361 6.7361 6.7389 6.7389 8.1507 8.1507 k = 0.1379 0.0796 0.4696 ( 9898 PWs) bands (ev): -14.0049 -14.0049 -14.0049 -14.0049 -12.9366 -12.9366 -12.9365 -12.9365 -12.9237 -12.9237 -12.9236 -12.9236 -5.3415 -5.3415 -5.3414 -5.3414 -3.1765 -3.1765 -3.1746 -3.1746 -2.9679 -2.9679 -2.9659 -2.9659 -1.8439 -1.8439 -1.8439 -1.8439 -0.3804 -0.3804 -0.3688 -0.3688 -0.2313 -0.2313 -0.2121 -0.2121 0.0047 0.0047 0.0180 0.0180 0.2440 0.2440 0.2629 0.2629 0.4503 0.4503 0.4642 0.4642 4.5117 4.5117 4.5118 4.5118 6.7536 6.7536 6.7576 6.7576 8.1216 8.1216 k = 0.1552 0.0896 0.4696 ( 9872 PWs) bands (ev): -14.0010 -14.0010 -14.0010 -14.0010 -12.9412 -12.9412 -12.9411 -12.9411 -12.9250 -12.9250 -12.9250 -12.9250 -5.3339 -5.3339 -5.3338 -5.3338 -3.1738 -3.1738 -3.1713 -3.1713 -2.9600 -2.9600 -2.9574 -2.9574 -1.8401 -1.8401 -1.8401 -1.8401 -0.3956 -0.3956 -0.3803 -0.3803 -0.2484 -0.2484 -0.2235 -0.2235 0.0057 0.0057 0.0241 0.0241 0.2276 0.2276 0.2532 0.2532 0.4479 0.4479 0.4657 0.4657 4.5201 4.5201 4.5202 4.5202 6.7694 6.7694 6.7749 6.7749 8.0919 8.0919 k = 0.1724 0.0995 0.4696 ( 9882 PWs) bands (ev): -13.9969 -13.9969 -13.9969 -13.9969 -12.9462 -12.9462 -12.9461 -12.9461 -12.9265 -12.9265 -12.9264 -12.9264 -5.3256 -5.3256 -5.3255 -5.3255 -3.1714 -3.1714 -3.1681 -3.1681 -2.9509 -2.9509 -2.9476 -2.9476 -1.8362 -1.8362 -1.8361 -1.8361 -0.4127 -0.4127 -0.3937 -0.3937 -0.2664 -0.2664 -0.2357 -0.2357 0.0051 0.0051 0.0296 0.0296 0.2092 0.2092 0.2421 0.2421 0.4488 0.4488 0.4700 0.4700 4.5292 4.5292 4.5294 4.5294 6.7827 6.7827 6.7899 6.7899 8.0618 8.0618 k = 0.1897 0.1095 0.4696 ( 9874 PWs) bands (ev): -13.9924 -13.9924 -13.9924 -13.9924 -12.9515 -12.9515 -12.9515 -12.9515 -12.9280 -12.9280 -12.9280 -12.9280 -5.3168 -5.3168 -5.3167 -5.3167 -3.1691 -3.1691 -3.1651 -3.1651 -2.9407 -2.9407 -2.9367 -2.9367 -1.8321 -1.8321 -1.8321 -1.8321 -0.4316 -0.4316 -0.4089 -0.4089 -0.2849 -0.2849 -0.2485 -0.2485 0.0024 0.0024 0.0340 0.0340 0.1894 0.1894 0.2300 0.2300 0.4532 0.4532 0.4773 0.4773 4.5389 4.5389 4.5390 4.5390 6.7927 6.7927 6.8017 6.8017 8.0315 8.0315 k = 0.2069 0.1195 0.4696 ( 9872 PWs) bands (ev): -13.9877 -13.9877 -13.9877 -13.9877 -12.9572 -12.9572 -12.9571 -12.9571 -12.9297 -12.9297 -12.9296 -12.9296 -5.3075 -5.3075 -5.3073 -5.3073 -3.1670 -3.1670 -3.1624 -3.1624 -2.9295 -2.9295 -2.9247 -2.9247 -1.8280 -1.8280 -1.8280 -1.8280 -0.4520 -0.4520 -0.4260 -0.4260 -0.3033 -0.3033 -0.2618 -0.2618 -0.0026 -0.0026 0.0368 0.0368 0.1693 0.1693 0.2175 0.2175 0.4612 0.4612 0.4873 0.4873 4.5489 4.5489 4.5492 4.5492 6.7989 6.7989 6.8096 6.8096 8.0012 8.0012 k = 0.2241 0.1294 0.4696 ( 9870 PWs) bands (ev): -13.9828 -13.9828 -13.9828 -13.9828 -12.9631 -12.9631 -12.9630 -12.9630 -12.9313 -12.9313 -12.9313 -12.9313 -5.2978 -5.2978 -5.2976 -5.2976 -3.1651 -3.1651 -3.1598 -3.1598 -2.9174 -2.9174 -2.9120 -2.9120 -1.8241 -1.8241 -1.8240 -1.8240 -0.4735 -0.4735 -0.4451 -0.4451 -0.3213 -0.3213 -0.2756 -0.2756 -0.0102 -0.0102 0.0371 0.0371 0.1500 0.1500 0.2051 0.2051 0.4724 0.4724 0.4997 0.4997 4.5593 4.5593 4.5596 4.5596 6.8009 6.8009 6.8134 6.8134 7.9708 7.9708 k = 0.2414 0.1394 0.4696 ( 9874 PWs) bands (ev): -13.9777 -13.9777 -13.9777 -13.9777 -12.9691 -12.9691 -12.9690 -12.9690 -12.9330 -12.9330 -12.9330 -12.9330 -5.2878 -5.2878 -5.2876 -5.2876 -3.1632 -3.1632 -3.1574 -3.1574 -2.9047 -2.9047 -2.8987 -2.8987 -1.8202 -1.8202 -1.8202 -1.8202 -0.4960 -0.4960 -0.4659 -0.4659 -0.3386 -0.3386 -0.2896 -0.2896 -0.0202 -0.0202 0.0337 0.0337 0.1331 0.1331 0.1934 0.1934 0.4865 0.4865 0.5142 0.5142 4.5699 4.5699 4.5703 4.5703 6.7988 6.7988 6.8130 6.8130 7.9404 7.9404 k = 0.2586 0.1493 0.4696 ( 9870 PWs) bands (ev): -13.9726 -13.9726 -13.9726 -13.9726 -12.9752 -12.9752 -12.9752 -12.9752 -12.9347 -12.9347 -12.9347 -12.9347 -5.2777 -5.2777 -5.2774 -5.2774 -3.1614 -3.1614 -3.1550 -3.1550 -2.8916 -2.8916 -2.8850 -2.8850 -1.8166 -1.8166 -1.8165 -1.8165 -0.5189 -0.5189 -0.4881 -0.4881 -0.3548 -0.3548 -0.3037 -0.3037 -0.0326 -0.0326 0.0255 0.0255 0.1200 0.1200 0.1827 0.1827 0.5030 0.5030 0.5305 0.5305 4.5806 4.5806 4.5810 4.5810 6.7929 6.7929 6.8086 6.8086 7.9100 7.9100 k = 0.2759 0.1593 0.4696 ( 9866 PWs) bands (ev): -13.9674 -13.9674 -13.9674 -13.9674 -12.9814 -12.9814 -12.9814 -12.9814 -12.9364 -12.9364 -12.9363 -12.9363 -5.2675 -5.2675 -5.2672 -5.2672 -3.1594 -3.1594 -3.1527 -3.1527 -2.8782 -2.8782 -2.8713 -2.8713 -1.8132 -1.8132 -1.8131 -1.8131 -0.5420 -0.5420 -0.5113 -0.5113 -0.3700 -0.3700 -0.3178 -0.3178 -0.0468 -0.0468 0.0122 0.0122 0.1115 0.1115 0.1730 0.1730 0.5213 0.5213 0.5481 0.5481 4.5912 4.5912 4.5917 4.5917 6.7837 6.7837 6.8005 6.8005 7.8798 7.8798 k = 0.2931 0.1692 0.4696 ( 9870 PWs) bands (ev): -13.9622 -13.9622 -13.9622 -13.9622 -12.9876 -12.9876 -12.9875 -12.9875 -12.9380 -12.9380 -12.9380 -12.9380 -5.2574 -5.2574 -5.2571 -5.2571 -3.1574 -3.1574 -3.1504 -3.1504 -2.8650 -2.8650 -2.8577 -2.8577 -1.8101 -1.8101 -1.8100 -1.8100 -0.5648 -0.5648 -0.5349 -0.5349 -0.3839 -0.3839 -0.3317 -0.3317 -0.0625 -0.0625 -0.0052 -0.0052 0.1067 0.1067 0.1644 0.1644 0.5409 0.5409 0.5666 0.5666 4.6017 4.6017 4.6021 4.6021 6.7718 6.7718 6.7894 6.7894 7.8500 7.8500 k = 0.3103 0.1792 0.4696 ( 9866 PWs) bands (ev): -13.9571 -13.9571 -13.9571 -13.9571 -12.9936 -12.9936 -12.9935 -12.9935 -12.9396 -12.9396 -12.9396 -12.9396 -5.2474 -5.2474 -5.2471 -5.2471 -3.1552 -3.1552 -3.1480 -3.1480 -2.8520 -2.8520 -2.8446 -2.8446 -1.8073 -1.8073 -1.8073 -1.8073 -0.5869 -0.5869 -0.5584 -0.5584 -0.3966 -0.3966 -0.3453 -0.3453 -0.0791 -0.0791 -0.0249 -0.0249 0.1044 0.1044 0.1568 0.1568 0.5613 0.5613 0.5855 0.5855 4.6118 4.6118 4.6123 4.6123 6.7579 6.7579 6.7759 6.7759 7.8208 7.8208 k = 0.3276 0.1891 0.4696 ( 9862 PWs) bands (ev): -13.9522 -13.9522 -13.9522 -13.9522 -12.9994 -12.9994 -12.9994 -12.9994 -12.9412 -12.9412 -12.9411 -12.9411 -5.2378 -5.2378 -5.2375 -5.2375 -3.1528 -3.1528 -3.1456 -3.1456 -2.8396 -2.8396 -2.8321 -2.8321 -1.8049 -1.8049 -1.8048 -1.8048 -0.6081 -0.6081 -0.5813 -0.5813 -0.4080 -0.4080 -0.3584 -0.3584 -0.0960 -0.0960 -0.0457 -0.0457 0.1034 0.1034 0.1501 0.1501 0.5819 0.5819 0.6045 0.6045 4.6216 4.6216 4.6221 4.6221 6.7426 6.7426 6.7607 6.7607 7.7926 7.7926 k = 0.3448 0.1991 0.4696 ( 9868 PWs) bands (ev): -13.9475 -13.9475 -13.9475 -13.9475 -13.0050 -13.0050 -13.0049 -13.0049 -12.9426 -12.9426 -12.9425 -12.9425 -5.2286 -5.2286 -5.2283 -5.2283 -3.1502 -3.1502 -3.1431 -3.1431 -2.8279 -2.8279 -2.8205 -2.8205 -1.8028 -1.8028 -1.8027 -1.8027 -0.6279 -0.6279 -0.6033 -0.6033 -0.4181 -0.4181 -0.3709 -0.3709 -0.1127 -0.1127 -0.0665 -0.0665 0.1031 0.1031 0.1442 0.1442 0.6024 0.6024 0.6231 0.6231 4.6307 4.6307 4.6313 4.6313 6.7267 6.7267 6.7444 6.7444 7.7656 7.7656 k = 0.3621 0.2090 0.4696 ( 9864 PWs) bands (ev): -13.9431 -13.9431 -13.9431 -13.9431 -13.0102 -13.0102 -13.0102 -13.0102 -12.9439 -12.9439 -12.9439 -12.9439 -5.2200 -5.2200 -5.2197 -5.2197 -3.1475 -3.1475 -3.1407 -3.1407 -2.8171 -2.8171 -2.8100 -2.8100 -1.8010 -1.8010 -1.8010 -1.8010 -0.6461 -0.6461 -0.6238 -0.6238 -0.4268 -0.4268 -0.3827 -0.3827 -0.1287 -0.1287 -0.0869 -0.0869 0.1033 0.1033 0.1388 0.1388 0.6221 0.6221 0.6408 0.6408 4.6393 4.6393 4.6398 4.6398 6.7108 6.7108 6.7278 6.7278 7.7403 7.7404 k = 0.3793 0.2190 0.4696 ( 9872 PWs) bands (ev): -13.9390 -13.9390 -13.9390 -13.9390 -13.0150 -13.0150 -13.0150 -13.0150 -12.9451 -12.9451 -12.9451 -12.9451 -5.2121 -5.2121 -5.2118 -5.2118 -3.1447 -3.1447 -3.1383 -3.1383 -2.8074 -2.8074 -2.8007 -2.8007 -1.7995 -1.7995 -1.7995 -1.7995 -0.6624 -0.6624 -0.6426 -0.6426 -0.4341 -0.4341 -0.3936 -0.3936 -0.1436 -0.1436 -0.1062 -0.1062 0.1038 0.1038 0.1340 0.1340 0.6408 0.6408 0.6574 0.6574 4.6471 4.6471 4.6476 4.6476 6.6955 6.6955 6.7114 6.7114 7.7171 7.7171 k = 0.3966 0.2289 0.4696 ( 9866 PWs) bands (ev): -13.9354 -13.9354 -13.9354 -13.9354 -13.0194 -13.0194 -13.0193 -13.0193 -12.9462 -12.9462 -12.9462 -12.9462 -5.2050 -5.2050 -5.2047 -5.2047 -3.1419 -3.1419 -3.1361 -3.1361 -2.7987 -2.7987 -2.7926 -2.7926 -1.7983 -1.7983 -1.7983 -1.7983 -0.6767 -0.6767 -0.6595 -0.6595 -0.4400 -0.4400 -0.4038 -0.4038 -0.1570 -0.1570 -0.1242 -0.1242 0.1044 0.1044 0.1297 0.1297 0.6580 0.6580 0.6723 0.6723 4.6540 4.6540 4.6545 4.6545 6.6814 6.6814 6.6958 6.6958 7.6961 7.6961 k = 0.4138 0.2389 0.4696 ( 9868 PWs) bands (ev): -13.9321 -13.9321 -13.9321 -13.9321 -13.0231 -13.0231 -13.0231 -13.0231 -12.9471 -12.9471 -12.9471 -12.9471 -5.1988 -5.1988 -5.1985 -5.1985 -3.1392 -3.1392 -3.1341 -3.1341 -2.7913 -2.7913 -2.7859 -2.7859 -1.7973 -1.7973 -1.7973 -1.7973 -0.6887 -0.6887 -0.6742 -0.6742 -0.4443 -0.4443 -0.4130 -0.4130 -0.1685 -0.1685 -0.1405 -0.1405 0.1052 0.1052 0.1259 0.1259 0.6733 0.6733 0.6854 0.6854 4.6600 4.6600 4.6604 4.6604 6.6690 6.6690 6.6814 6.6814 7.6778 7.6778 k = 0.4310 0.2489 0.4696 ( 9868 PWs) bands (ev): -13.9294 -13.9294 -13.9294 -13.9294 -13.0263 -13.0263 -13.0263 -13.0263 -12.9479 -12.9479 -12.9479 -12.9479 -5.1935 -5.1935 -5.1933 -5.1933 -3.1367 -3.1367 -3.1324 -3.1324 -2.7851 -2.7851 -2.7805 -2.7805 -1.7966 -1.7966 -1.7966 -1.7966 -0.6984 -0.6984 -0.6868 -0.6868 -0.4471 -0.4471 -0.4212 -0.4212 -0.1777 -0.1777 -0.1549 -0.1549 0.1061 0.1061 0.1224 0.1224 0.6865 0.6865 0.6962 0.6962 4.6651 4.6651 4.6654 4.6654 6.6585 6.6585 6.6688 6.6688 7.6624 7.6624 k = 0.4483 0.2588 0.4696 ( 9858 PWs) bands (ev): -13.9273 -13.9273 -13.9273 -13.9273 -13.0288 -13.0288 -13.0288 -13.0288 -12.9485 -12.9485 -12.9485 -12.9485 -5.1894 -5.1894 -5.1892 -5.1892 -3.1344 -3.1344 -3.1311 -3.1311 -2.7801 -2.7801 -2.7766 -2.7766 -1.7960 -1.7960 -1.7960 -1.7960 -0.7057 -0.7057 -0.6969 -0.6969 -0.4484 -0.4484 -0.4285 -0.4285 -0.1845 -0.1845 -0.1671 -0.1671 0.1073 0.1073 0.1193 0.1193 0.6974 0.6974 0.7047 0.7047 4.6690 4.6690 4.6693 4.6693 6.6503 6.6503 6.6583 6.6583 7.6500 7.6502 k = 0.4655 0.2688 0.4696 ( 9854 PWs) bands (ev): -13.9257 -13.9257 -13.9257 -13.9257 -13.0307 -13.0307 -13.0307 -13.0307 -12.9490 -12.9490 -12.9490 -12.9490 -5.1864 -5.1864 -5.1863 -5.1863 -3.1326 -3.1326 -3.1303 -3.1303 -2.7763 -2.7763 -2.7739 -2.7739 -1.7956 -1.7956 -1.7956 -1.7956 -0.7105 -0.7105 -0.7046 -0.7046 -0.4482 -0.4482 -0.4347 -0.4347 -0.1886 -0.1886 -0.1769 -0.1769 0.1086 0.1086 0.1166 0.1166 0.7056 0.7056 0.7105 0.7105 4.6719 4.6719 4.6721 4.6721 6.6447 6.6447 6.6501 6.6501 7.6411 7.6412 k = 0.4828 0.2787 0.4696 ( 9850 PWs) bands (ev): -13.9248 -13.9248 -13.9248 -13.9248 -13.0318 -13.0318 -13.0318 -13.0318 -12.9492 -12.9492 -12.9492 -12.9492 -5.1845 -5.1845 -5.1845 -5.1845 -3.1312 -3.1312 -3.1301 -3.1301 -2.7739 -2.7739 -2.7726 -2.7726 -1.7954 -1.7954 -1.7954 -1.7954 -0.7128 -0.7128 -0.7099 -0.7099 -0.4467 -0.4467 -0.4399 -0.4399 -0.1900 -0.1900 -0.1840 -0.1840 0.1102 0.1102 0.1142 0.1142 0.7111 0.7111 0.7135 0.7135 4.6737 4.6737 4.6738 4.6738 6.6418 6.6418 6.6446 6.6446 7.6357 7.6357 k = 0.5000 0.2887 0.4696 ( 9872 PWs) bands (ev): -13.9245 -13.9245 -13.9245 -13.9245 -13.0322 -13.0322 -13.0322 -13.0322 -12.9493 -12.9493 -12.9493 -12.9493 -5.1839 -5.1839 -5.1839 -5.1839 -3.1304 -3.1304 -3.1304 -3.1304 -2.7726 -2.7726 -2.7726 -2.7726 -1.7953 -1.7953 -1.7953 -1.7953 -0.7126 -0.7126 -0.7126 -0.7126 -0.4439 -0.4439 -0.4439 -0.4439 -0.1884 -0.1884 -0.1884 -0.1884 0.1121 0.1121 0.1121 0.1121 0.7137 0.7137 0.7137 0.7137 4.6743 4.6743 4.6743 4.6743 6.6418 6.6418 6.6418 6.6418 7.6340 7.6340 k = 0.5000 0.2887 0.4696 ( 9872 PWs) bands (ev): -13.9245 -13.9245 -13.9245 -13.9245 -13.0322 -13.0322 -13.0322 -13.0322 -12.9493 -12.9493 -12.9493 -12.9493 -5.1839 -5.1839 -5.1839 -5.1839 -3.1304 -3.1304 -3.1304 -3.1304 -2.7726 -2.7726 -2.7726 -2.7726 -1.7953 -1.7953 -1.7953 -1.7953 -0.7126 -0.7126 -0.7126 -0.7126 -0.4439 -0.4439 -0.4439 -0.4439 -0.1884 -0.1884 -0.1884 -0.1884 0.1121 0.1121 0.1121 0.1121 0.7137 0.7137 0.7137 0.7137 4.6743 4.6743 4.6743 4.6743 6.6418 6.6418 6.6418 6.6418 7.6340 7.6340 k = 0.4902 0.3057 0.4696 ( 9852 PWs) bands (ev): -13.9244 -13.9244 -13.9244 -13.9244 -13.0321 -13.0321 -13.0321 -13.0321 -12.9496 -12.9496 -12.9495 -12.9495 -5.1837 -5.1837 -5.1834 -5.1834 -3.1324 -3.1324 -3.1277 -3.1277 -2.7755 -2.7755 -2.7712 -2.7712 -1.7949 -1.7949 -1.7949 -1.7949 -0.7175 -0.7175 -0.7082 -0.7082 -0.4488 -0.4488 -0.4384 -0.4384 -0.1902 -0.1902 -0.1870 -0.1870 0.1091 0.1091 0.1136 0.1136 0.7141 0.7141 0.7145 0.7145 4.6747 4.6747 4.6747 4.6747 6.6381 6.6381 6.6395 6.6395 7.6373 7.6375 k = 0.4804 0.3226 0.4696 ( 9844 PWs) bands (ev): -13.9241 -13.9241 -13.9241 -13.9241 -13.0319 -13.0319 -13.0318 -13.0318 -12.9502 -12.9502 -12.9501 -12.9501 -5.1829 -5.1829 -5.1823 -5.1823 -3.1339 -3.1339 -3.1244 -3.1244 -2.7800 -2.7800 -2.7714 -2.7714 -1.7936 -1.7936 -1.7936 -1.7936 -0.7227 -0.7227 -0.7043 -0.7043 -0.4530 -0.4530 -0.4322 -0.4322 -0.1924 -0.1924 -0.1860 -0.1860 0.1047 0.1047 0.1137 0.1137 0.7155 0.7155 0.7164 0.7164 4.6757 4.6757 4.6758 4.6758 6.6287 6.6287 6.6315 6.6315 7.6475 7.6475 k = 0.4706 0.3396 0.4696 ( 9844 PWs) bands (ev): -13.9236 -13.9236 -13.9236 -13.9236 -13.0316 -13.0316 -13.0315 -13.0315 -12.9513 -12.9513 -12.9511 -12.9511 -5.1814 -5.1814 -5.1805 -5.1805 -3.1348 -3.1348 -3.1205 -3.1205 -2.7860 -2.7860 -2.7730 -2.7730 -1.7915 -1.7915 -1.7914 -1.7914 -0.7282 -0.7282 -0.7010 -0.7010 -0.4565 -0.4565 -0.4254 -0.4254 -0.1949 -0.1949 -0.1854 -0.1854 0.0989 0.0989 0.1126 0.1126 0.7180 0.7180 0.7193 0.7193 4.6774 4.6774 4.6775 4.6775 6.6143 6.6143 6.6184 6.6184 7.6638 7.6638 k = 0.4608 0.3566 0.4696 ( 9852 PWs) bands (ev): -13.9230 -13.9230 -13.9230 -13.9230 -13.0312 -13.0312 -13.0310 -13.0310 -12.9528 -12.9528 -12.9525 -12.9525 -5.1794 -5.1794 -5.1782 -5.1782 -3.1352 -3.1352 -3.1159 -3.1159 -2.7934 -2.7934 -2.7759 -2.7759 -1.7886 -1.7886 -1.7886 -1.7886 -0.7341 -0.7341 -0.6982 -0.6982 -0.4593 -0.4593 -0.4180 -0.4180 -0.1979 -0.1979 -0.1853 -0.1853 0.0918 0.0918 0.1102 0.1102 0.7215 0.7215 0.7231 0.7231 4.6797 4.6797 4.6799 4.6799 6.5956 6.5956 6.6009 6.6009 7.6856 7.6857 k = 0.4510 0.3736 0.4696 ( 9852 PWs) bands (ev): -13.9222 -13.9222 -13.9222 -13.9222 -13.0306 -13.0306 -13.0303 -13.0303 -12.9546 -12.9546 -12.9543 -12.9543 -5.1769 -5.1769 -5.1753 -5.1753 -3.1350 -3.1350 -3.1105 -3.1105 -2.8022 -2.8022 -2.7800 -2.7800 -1.7851 -1.7851 -1.7851 -1.7851 -0.7401 -0.7401 -0.6960 -0.6960 -0.4613 -0.4613 -0.4101 -0.4101 -0.2012 -0.2012 -0.1856 -0.1856 0.0834 0.0834 0.1069 0.1069 0.7259 0.7259 0.7278 0.7278 4.6825 4.6825 4.6827 4.6827 6.5739 6.5739 6.5803 6.5803 7.7119 7.7121 k = 0.4412 0.3906 0.4696 ( 9850 PWs) bands (ev): -13.9213 -13.9213 -13.9213 -13.9213 -13.0300 -13.0300 -13.0296 -13.0296 -12.9568 -12.9568 -12.9563 -12.9563 -5.1739 -5.1739 -5.1721 -5.1721 -3.1343 -3.1343 -3.1045 -3.1045 -2.8122 -2.8122 -2.7851 -2.7851 -1.7811 -1.7811 -1.7810 -1.7810 -0.7462 -0.7462 -0.6944 -0.6944 -0.4627 -0.4627 -0.4016 -0.4016 -0.2050 -0.2050 -0.1866 -0.1866 0.0740 0.0740 0.1027 0.1027 0.7312 0.7312 0.7333 0.7333 4.6858 4.6858 4.6861 4.6861 6.5502 6.5502 6.5575 6.5575 7.7413 7.7413 k = 0.4314 0.4075 0.4696 ( 9868 PWs) bands (ev): -13.9203 -13.9203 -13.9203 -13.9203 -13.0292 -13.0292 -13.0288 -13.0288 -12.9591 -12.9591 -12.9586 -12.9586 -5.1706 -5.1706 -5.1685 -5.1685 -3.1330 -3.1330 -3.0977 -3.0977 -2.8234 -2.8234 -2.7911 -2.7911 -1.7766 -1.7766 -1.7766 -1.7766 -0.7524 -0.7524 -0.6934 -0.6934 -0.4634 -0.4634 -0.3926 -0.3926 -0.2092 -0.2092 -0.1881 -0.1881 0.0638 0.0638 0.0978 0.0978 0.7370 0.7370 0.7393 0.7393 4.6895 4.6895 4.6898 4.6898 6.5255 6.5255 6.5337 6.5337 7.7726 7.7726 k = 0.4216 0.4245 0.4696 ( 9864 PWs) bands (ev): -13.9192 -13.9192 -13.9192 -13.9192 -13.0284 -13.0284 -13.0279 -13.0279 -12.9617 -12.9617 -12.9611 -12.9611 -5.1670 -5.1670 -5.1647 -5.1647 -3.1313 -3.1313 -3.0901 -3.0901 -2.8355 -2.8355 -2.7977 -2.7977 -1.7719 -1.7719 -1.7719 -1.7719 -0.7586 -0.7586 -0.6930 -0.6930 -0.4635 -0.4635 -0.3831 -0.3831 -0.2137 -0.2137 -0.1905 -0.1905 0.0531 0.0531 0.0925 0.0925 0.7433 0.7433 0.7458 0.7458 4.6933 4.6933 4.6937 4.6937 6.5008 6.5008 6.5097 6.5097 7.8052 7.8052 k = 0.4118 0.4415 0.4696 ( 9864 PWs) bands (ev): -13.9181 -13.9181 -13.9180 -13.9180 -13.0276 -13.0276 -13.0270 -13.0270 -12.9644 -12.9644 -12.9637 -12.9637 -5.1633 -5.1633 -5.1607 -5.1607 -3.1292 -3.1292 -3.0817 -3.0817 -2.8483 -2.8483 -2.8047 -2.8047 -1.7671 -1.7671 -1.7671 -1.7671 -0.7646 -0.7646 -0.6930 -0.6930 -0.4630 -0.4630 -0.3731 -0.3731 -0.2186 -0.2186 -0.1939 -0.1939 0.0421 0.0421 0.0870 0.0870 0.7499 0.7499 0.7524 0.7524 4.6973 4.6973 4.6977 4.6977 6.4769 6.4769 6.4864 6.4864 7.8382 7.8382 k = 0.4020 0.4585 0.4696 ( 9860 PWs) bands (ev): -13.9169 -13.9169 -13.9168 -13.9168 -13.0267 -13.0267 -13.0260 -13.0260 -12.9671 -12.9671 -12.9663 -12.9663 -5.1596 -5.1596 -5.1568 -5.1568 -3.1268 -3.1268 -3.0726 -3.0726 -2.8618 -2.8618 -2.8118 -2.8118 -1.7624 -1.7624 -1.7623 -1.7623 -0.7704 -0.7704 -0.6935 -0.6935 -0.4620 -0.4620 -0.3626 -0.3626 -0.2238 -0.2238 -0.1984 -0.1984 0.0314 0.0314 0.0815 0.0815 0.7565 0.7565 0.7592 0.7592 4.7013 4.7013 4.7016 4.7016 6.4544 6.4544 6.4645 6.4645 7.8706 7.8706 k = 0.3922 0.4755 0.4696 ( 9852 PWs) bands (ev): -13.9158 -13.9158 -13.9157 -13.9157 -13.0259 -13.0259 -13.0251 -13.0251 -12.9697 -12.9697 -12.9688 -12.9688 -5.1561 -5.1561 -5.1531 -5.1531 -3.1241 -3.1241 -3.0628 -3.0628 -2.8757 -2.8757 -2.8188 -2.8188 -1.7579 -1.7579 -1.7578 -1.7578 -0.7758 -0.7758 -0.6944 -0.6944 -0.4606 -0.4606 -0.3516 -0.3516 -0.2291 -0.2291 -0.2042 -0.2042 0.0214 0.0214 0.0764 0.0764 0.7630 0.7630 0.7657 0.7657 4.7051 4.7051 4.7055 4.7055 6.4340 6.4340 6.4446 6.4446 7.9015 7.9015 k = 0.3824 0.4924 0.4696 ( 9844 PWs) bands (ev): -13.9147 -13.9147 -13.9146 -13.9146 -13.0251 -13.0251 -13.0243 -13.0243 -12.9722 -12.9722 -12.9712 -12.9712 -5.1528 -5.1528 -5.1496 -5.1496 -3.1214 -3.1214 -3.0523 -3.0523 -2.8897 -2.8897 -2.8254 -2.8254 -1.7537 -1.7537 -1.7536 -1.7536 -0.7808 -0.7808 -0.6955 -0.6955 -0.4591 -0.4591 -0.3403 -0.3403 -0.2345 -0.2345 -0.2114 -0.2114 0.0124 0.0124 0.0717 0.0717 0.7691 0.7691 0.7718 0.7718 4.7086 4.7086 4.7090 4.7090 6.4161 6.4161 6.4270 6.4270 7.9299 7.9299 k = 0.3725 0.5094 0.4696 ( 9842 PWs) bands (ev): -13.9137 -13.9137 -13.9136 -13.9136 -13.0245 -13.0245 -13.0235 -13.0235 -12.9744 -12.9744 -12.9733 -12.9733 -5.1498 -5.1498 -5.1465 -5.1465 -3.1187 -3.1187 -3.0415 -3.0415 -2.9034 -2.9034 -2.8312 -2.8312 -1.7501 -1.7501 -1.7500 -1.7500 -0.7852 -0.7852 -0.6967 -0.6967 -0.4575 -0.4575 -0.3286 -0.3286 -0.2395 -0.2395 -0.2201 -0.2201 0.0048 0.0048 0.0676 0.0676 0.7746 0.7746 0.7772 0.7772 4.7117 4.7117 4.7121 4.7121 6.4010 6.4010 6.4123 6.4123 7.9547 7.9547 k = 0.3627 0.5264 0.4696 ( 9840 PWs) bands (ev): -13.9129 -13.9129 -13.9128 -13.9128 -13.0240 -13.0240 -13.0229 -13.0229 -12.9762 -12.9762 -12.9751 -12.9751 -5.1474 -5.1474 -5.1440 -5.1440 -3.1164 -3.1164 -3.0308 -3.0308 -2.9165 -2.9165 -2.8361 -2.8361 -1.7471 -1.7471 -1.7470 -1.7470 -0.7888 -0.7888 -0.6978 -0.6978 -0.4560 -0.4560 -0.3166 -0.3166 -0.2440 -0.2440 -0.2301 -0.2301 -0.0012 -0.0012 0.0643 0.0643 0.7793 0.7793 0.7819 0.7819 4.7142 4.7142 4.7147 4.7147 6.3890 6.3890 6.4006 6.4006 7.9747 7.9747 k = 0.3529 0.5434 0.4696 ( 9840 PWs) bands (ev): -13.9122 -13.9122 -13.9122 -13.9122 -13.0236 -13.0236 -13.0226 -13.0226 -12.9776 -12.9776 -12.9764 -12.9764 -5.1455 -5.1455 -5.1420 -5.1420 -3.1145 -3.1145 -3.0209 -3.0209 -2.9280 -2.9280 -2.8398 -2.8398 -1.7449 -1.7449 -1.7447 -1.7447 -0.7916 -0.7916 -0.6988 -0.6988 -0.4549 -0.4549 -0.3048 -0.3048 -0.2477 -0.2477 -0.2409 -0.2409 -0.0055 -0.0055 0.0620 0.0620 0.7828 0.7828 0.7854 0.7854 4.7162 4.7162 4.7167 4.7167 6.3803 6.3803 6.3921 6.3921 7.9889 7.9889 k = 0.3431 0.5604 0.4696 ( 9844 PWs) bands (ev): -13.9118 -13.9118 -13.9117 -13.9117 -13.0235 -13.0235 -13.0223 -13.0223 -12.9784 -12.9784 -12.9772 -12.9772 -5.1443 -5.1443 -5.1408 -5.1408 -3.1132 -3.1132 -3.0134 -3.0134 -2.9364 -2.9364 -2.8420 -2.8420 -1.7435 -1.7435 -1.7433 -1.7433 -0.7934 -0.7934 -0.6996 -0.6996 -0.4541 -0.4541 -0.2942 -0.2942 -0.2512 -0.2512 -0.2501 -0.2501 -0.0079 -0.0079 0.0605 0.0605 0.7851 0.7851 0.7876 0.7876 4.7174 4.7174 4.7179 4.7179 6.3750 6.3750 6.3869 6.3869 7.9968 7.9968 k = 0.3333 0.5774 0.4696 ( 9828 PWs) bands (ev): -13.9117 -13.9117 -13.9116 -13.9116 -13.0234 -13.0234 -13.0223 -13.0223 -12.9787 -12.9787 -12.9774 -12.9774 -5.1439 -5.1439 -5.1404 -5.1404 -3.1128 -3.1128 -3.0105 -3.0105 -2.9396 -2.9396 -2.8428 -2.8428 -1.7430 -1.7430 -1.7429 -1.7429 -0.7940 -0.7940 -0.6998 -0.6998 -0.4539 -0.4539 -0.2889 -0.2889 -0.2565 -0.2565 -0.2509 -0.2509 -0.0087 -0.0087 0.0601 0.0601 0.7859 0.7859 0.7884 0.7884 4.7178 4.7178 4.7183 4.7183 6.3733 6.3733 6.3852 6.3852 7.9991 7.9991 k = 0.3333 0.5774 0.4696 ( 9828 PWs) bands (ev): -13.9117 -13.9117 -13.9116 -13.9116 -13.0234 -13.0234 -13.0223 -13.0223 -12.9787 -12.9787 -12.9774 -12.9774 -5.1439 -5.1439 -5.1404 -5.1404 -3.1128 -3.1128 -3.0105 -3.0105 -2.9396 -2.9396 -2.8428 -2.8428 -1.7430 -1.7430 -1.7429 -1.7429 -0.7940 -0.7940 -0.6998 -0.6998 -0.4539 -0.4539 -0.2889 -0.2889 -0.2565 -0.2565 -0.2509 -0.2509 -0.0087 -0.0087 0.0601 0.0601 0.7859 0.7859 0.7884 0.7884 4.7178 4.7178 4.7183 4.7183 6.3733 6.3733 6.3852 6.3852 7.9991 7.9991 k = 0.3232 0.5599 0.4696 ( 9850 PWs) bands (ev): -13.9119 -13.9119 -13.9118 -13.9118 -13.0234 -13.0234 -13.0223 -13.0223 -12.9784 -12.9784 -12.9771 -12.9771 -5.1444 -5.1444 -5.1408 -5.1408 -3.1133 -3.1133 -3.0136 -3.0136 -2.9363 -2.9363 -2.8420 -2.8420 -1.7435 -1.7435 -1.7434 -1.7434 -0.7933 -0.7933 -0.6995 -0.6995 -0.4541 -0.4541 -0.2947 -0.2947 -0.2506 -0.2506 -0.2499 -0.2499 -0.0079 -0.0079 0.0606 0.0606 0.7850 0.7850 0.7875 0.7875 4.7174 4.7174 4.7178 4.7178 6.3751 6.3751 6.3870 6.3870 7.9973 7.9974 k = 0.3131 0.5424 0.4696 ( 9842 PWs) bands (ev): -13.9124 -13.9124 -13.9123 -13.9123 -13.0234 -13.0234 -13.0223 -13.0223 -12.9776 -12.9776 -12.9764 -12.9764 -5.1458 -5.1458 -5.1423 -5.1423 -3.1147 -3.1147 -3.0215 -3.0215 -2.9277 -2.9277 -2.8398 -2.8398 -1.7450 -1.7450 -1.7449 -1.7449 -0.7911 -0.7911 -0.6984 -0.6984 -0.4547 -0.4547 -0.3065 -0.3065 -0.2469 -0.2469 -0.2381 -0.2381 -0.0057 -0.0057 0.0620 0.0620 0.7822 0.7822 0.7848 0.7848 4.7159 4.7159 4.7164 4.7164 6.3807 6.3807 6.3924 6.3924 7.9936 7.9936 k = 0.3030 0.5249 0.4696 ( 9850 PWs) bands (ev): -13.9133 -13.9133 -13.9132 -13.9132 -13.0233 -13.0233 -13.0223 -13.0223 -12.9763 -12.9763 -12.9751 -12.9751 -5.1481 -5.1481 -5.1447 -5.1447 -3.1170 -3.1170 -3.0318 -3.0318 -2.9164 -2.9164 -2.8364 -2.8364 -1.7474 -1.7474 -1.7473 -1.7473 -0.7873 -0.7873 -0.6965 -0.6965 -0.4553 -0.4553 -0.3196 -0.3196 -0.2418 -0.2418 -0.2234 -0.2234 -0.0022 -0.0022 0.0643 0.0643 0.7774 0.7774 0.7800 0.7800 4.7135 4.7135 4.7140 4.7140 6.3898 6.3898 6.4013 6.4013 7.9899 7.9899 k = 0.2929 0.5074 0.4696 ( 9850 PWs) bands (ev): -13.9146 -13.9146 -13.9145 -13.9145 -13.0230 -13.0230 -13.0220 -13.0220 -12.9747 -12.9747 -12.9735 -12.9735 -5.1515 -5.1515 -5.1482 -5.1482 -3.1201 -3.1201 -3.0431 -3.0431 -2.9042 -2.9042 -2.8322 -2.8322 -1.7506 -1.7506 -1.7505 -1.7505 -0.7817 -0.7817 -0.6936 -0.6936 -0.4556 -0.4556 -0.3323 -0.3323 -0.2348 -0.2348 -0.2077 -0.2077 0.0024 0.0024 0.0674 0.0674 0.7705 0.7705 0.7732 0.7732 4.7102 4.7102 4.7106 4.7106 6.4024 6.4024 6.4136 6.4136 7.9879 7.9879 k = 0.2828 0.4899 0.4696 ( 9846 PWs) bands (ev): -13.9164 -13.9164 -13.9163 -13.9163 -13.0223 -13.0223 -13.0214 -13.0214 -12.9727 -12.9727 -12.9716 -12.9716 -5.1558 -5.1558 -5.1526 -5.1526 -3.1238 -3.1238 -3.0545 -3.0545 -2.8922 -2.8922 -2.8277 -2.8277 -1.7545 -1.7545 -1.7544 -1.7544 -0.7743 -0.7743 -0.6896 -0.6896 -0.4551 -0.4551 -0.3441 -0.3441 -0.2259 -0.2259 -0.1914 -0.1914 0.0079 0.0079 0.0712 0.0712 0.7614 0.7614 0.7643 0.7643 4.7058 4.7058 4.7062 4.7062 6.4182 6.4182 6.4291 6.4291 7.9885 7.9885 k = 0.2727 0.4724 0.4696 ( 9866 PWs) bands (ev): -13.9185 -13.9185 -13.9185 -13.9185 -13.0212 -13.0212 -13.0204 -13.0204 -12.9705 -12.9705 -12.9695 -12.9695 -5.1611 -5.1611 -5.1581 -5.1581 -3.1278 -3.1278 -3.0657 -3.0657 -2.8809 -2.8809 -2.8233 -2.8233 -1.7589 -1.7589 -1.7588 -1.7588 -0.7650 -0.7650 -0.6844 -0.6844 -0.4537 -0.4537 -0.3545 -0.3545 -0.2153 -0.2153 -0.1746 -0.1746 0.0143 0.0143 0.0756 0.0756 0.7503 0.7503 0.7533 0.7533 4.7005 4.7005 4.7009 4.7009 6.4371 6.4371 6.4476 6.4476 7.9923 7.9923 k = 0.2626 0.4549 0.4696 ( 9862 PWs) bands (ev): -13.9212 -13.9212 -13.9211 -13.9211 -13.0197 -13.0197 -13.0189 -13.0189 -12.9680 -12.9680 -12.9671 -12.9671 -5.1673 -5.1673 -5.1645 -5.1645 -3.1321 -3.1321 -3.0764 -3.0764 -2.8710 -2.8710 -2.8195 -2.8195 -1.7637 -1.7637 -1.7637 -1.7637 -0.7538 -0.7538 -0.6778 -0.6778 -0.4508 -0.4508 -0.3633 -0.3633 -0.2032 -0.2032 -0.1574 -0.1574 0.0215 0.0215 0.0804 0.0804 0.7370 0.7370 0.7403 0.7403 4.6943 4.6943 4.6946 4.6946 6.4589 6.4589 6.4688 6.4688 7.9995 7.9996 k = 0.2525 0.4374 0.4696 ( 9854 PWs) bands (ev): -13.9242 -13.9242 -13.9242 -13.9242 -13.0177 -13.0177 -13.0170 -13.0170 -12.9655 -12.9655 -12.9646 -12.9646 -5.1744 -5.1744 -5.1717 -5.1717 -3.1364 -3.1364 -3.0865 -3.0865 -2.8628 -2.8628 -2.8168 -2.8168 -1.7688 -1.7688 -1.7687 -1.7687 -0.7405 -0.7405 -0.6699 -0.6699 -0.4464 -0.4464 -0.3701 -0.3701 -0.1899 -0.1899 -0.1401 -0.1401 0.0293 0.0293 0.0857 0.0857 0.7218 0.7218 0.7254 0.7254 4.6872 4.6872 4.6875 4.6875 6.4832 6.4832 6.4925 6.4925 8.0102 8.0102 k = 0.2424 0.4199 0.4696 ( 9862 PWs) bands (ev): -13.9277 -13.9277 -13.9276 -13.9276 -13.0153 -13.0153 -13.0146 -13.0146 -12.9628 -12.9628 -12.9620 -12.9620 -5.1822 -5.1822 -5.1798 -5.1798 -3.1407 -3.1407 -3.0958 -3.0958 -2.8567 -2.8567 -2.8154 -2.8154 -1.7738 -1.7738 -1.7737 -1.7737 -0.7253 -0.7253 -0.6605 -0.6605 -0.4402 -0.4402 -0.3748 -0.3748 -0.1754 -0.1754 -0.1227 -0.1227 0.0378 0.0378 0.0913 0.0913 0.7048 0.7048 0.7088 0.7088 4.6793 4.6793 4.6796 4.6796 6.5096 6.5096 6.5183 6.5183 8.0241 8.0241 k = 0.2323 0.4024 0.4696 ( 9866 PWs) bands (ev): -13.9315 -13.9315 -13.9315 -13.9315 -13.0123 -13.0123 -13.0116 -13.0116 -12.9600 -12.9600 -12.9593 -12.9593 -5.1908 -5.1908 -5.1886 -5.1886 -3.1447 -3.1447 -3.1045 -3.1045 -2.8528 -2.8528 -2.8158 -2.8158 -1.7789 -1.7789 -1.7788 -1.7788 -0.7080 -0.7080 -0.6494 -0.6494 -0.4323 -0.4323 -0.3775 -0.3775 -0.1599 -0.1599 -0.1054 -0.1054 0.0470 0.0470 0.0972 0.0972 0.6862 0.6862 0.6906 0.6906 4.6707 4.6707 4.6709 4.6709 6.5379 6.5379 6.5458 6.5458 8.0408 8.0408 k = 0.2222 0.3849 0.4696 ( 9878 PWs) bands (ev): -13.9357 -13.9357 -13.9357 -13.9357 -13.0088 -13.0088 -13.0082 -13.0082 -12.9572 -12.9572 -12.9565 -12.9565 -5.2001 -5.2001 -5.1980 -5.1980 -3.1484 -3.1484 -3.1124 -3.1124 -2.8512 -2.8512 -2.8181 -2.8181 -1.7837 -1.7837 -1.7836 -1.7836 -0.6888 -0.6888 -0.6367 -0.6367 -0.4227 -0.4227 -0.3781 -0.3781 -0.1436 -0.1436 -0.0883 -0.0883 0.0569 0.0569 0.1032 0.1032 0.6661 0.6661 0.6712 0.6712 4.6614 4.6614 4.6616 4.6616 6.5675 6.5675 6.5747 6.5747 8.0598 8.0598 k = 0.2121 0.3674 0.4696 ( 9866 PWs) bands (ev): -13.9402 -13.9402 -13.9402 -13.9402 -13.0048 -13.0048 -13.0043 -13.0043 -12.9544 -12.9544 -12.9538 -12.9538 -5.2098 -5.2098 -5.2080 -5.2080 -3.1518 -3.1518 -3.1195 -3.1195 -2.8520 -2.8520 -2.8223 -2.8223 -1.7884 -1.7884 -1.7883 -1.7883 -0.6678 -0.6678 -0.6223 -0.6223 -0.4115 -0.4115 -0.3767 -0.3767 -0.1266 -0.1266 -0.0717 -0.0717 0.0676 0.0676 0.1093 0.1093 0.6450 0.6450 0.6507 0.6507 4.6515 4.6515 4.6517 4.6517 6.5980 6.5980 6.6045 6.6045 8.0805 8.0805 k = 0.2020 0.3499 0.4696 ( 9878 PWs) bands (ev): -13.9450 -13.9450 -13.9450 -13.9450 -13.0005 -13.0005 -12.9999 -12.9999 -12.9516 -12.9516 -12.9510 -12.9510 -5.2200 -5.2200 -5.2184 -5.2184 -3.1548 -3.1548 -3.1259 -3.1259 -2.8550 -2.8550 -2.8285 -2.8285 -1.7930 -1.7930 -1.7928 -1.7928 -0.6451 -0.6451 -0.6063 -0.6063 -0.3989 -0.3989 -0.3733 -0.3733 -0.1090 -0.1090 -0.0559 -0.0559 0.0791 0.0791 0.1154 0.1154 0.6230 0.6230 0.6295 0.6295 4.6411 4.6411 4.6413 4.6413 6.6287 6.6287 6.6344 6.6344 8.1021 8.1021 k = 0.1919 0.3324 0.4696 ( 9878 PWs) bands (ev): -13.9500 -13.9500 -13.9500 -13.9500 -12.9957 -12.9957 -12.9952 -12.9952 -12.9488 -12.9488 -12.9483 -12.9483 -5.2306 -5.2306 -5.2292 -5.2292 -3.1574 -3.1574 -3.1317 -3.1317 -2.8602 -2.8602 -2.8365 -2.8365 -1.7973 -1.7973 -1.7972 -1.7972 -0.6209 -0.6209 -0.5888 -0.5888 -0.3851 -0.3851 -0.3681 -0.3681 -0.0911 -0.0911 -0.0411 -0.0411 0.0917 0.0917 0.1217 0.1217 0.6006 0.6006 0.6081 0.6081 4.6303 4.6303 4.6304 4.6304 6.6590 6.6590 6.6640 6.6640 8.1236 8.1236 k = 0.1818 0.3149 0.4696 ( 9872 PWs) bands (ev): -13.9552 -13.9552 -13.9552 -13.9552 -12.9906 -12.9906 -12.9902 -12.9902 -12.9461 -12.9461 -12.9456 -12.9456 -5.2414 -5.2414 -5.2401 -5.2401 -3.1597 -3.1597 -3.1368 -3.1368 -2.8673 -2.8673 -2.8462 -2.8462 -1.8016 -1.8016 -1.8014 -1.8014 -0.5955 -0.5955 -0.5700 -0.5700 -0.3702 -0.3702 -0.3611 -0.3611 -0.0731 -0.0731 -0.0276 -0.0276 0.1053 0.1053 0.1281 0.1281 0.5781 0.5781 0.5867 0.5867 4.6192 4.6192 4.6193 4.6193 6.6882 6.6882 6.6924 6.6924 8.1437 8.1437 k = 0.1717 0.2974 0.4696 ( 9872 PWs) bands (ev): -13.9605 -13.9605 -13.9605 -13.9605 -12.9853 -12.9853 -12.9849 -12.9849 -12.9434 -12.9434 -12.9429 -12.9429 -5.2523 -5.2523 -5.2513 -5.2513 -3.1616 -3.1616 -3.1414 -3.1414 -2.8760 -2.8760 -2.8573 -2.8573 -1.8057 -1.8057 -1.8056 -1.8056 -0.5694 -0.5694 -0.5501 -0.5501 -0.3546 -0.3546 -0.3525 -0.3525 -0.0554 -0.0554 -0.0156 -0.0156 0.1200 0.1200 0.1348 0.1348 0.5560 0.5560 0.5658 0.5658 4.6078 4.6078 4.6079 4.6079 6.7153 6.7153 6.7188 6.7188 8.1602 8.1602 k = 0.1616 0.2799 0.4696 ( 9870 PWs) bands (ev): -13.9659 -13.9659 -13.9658 -13.9658 -12.9798 -12.9798 -12.9794 -12.9794 -12.9408 -12.9408 -12.9403 -12.9403 -5.2633 -5.2633 -5.2624 -5.2624 -3.1632 -3.1632 -3.1455 -3.1455 -2.8859 -2.8859 -2.8694 -2.8694 -1.8099 -1.8099 -1.8098 -1.8098 -0.5428 -0.5428 -0.5294 -0.5294 -0.3425 -0.3425 -0.3386 -0.3386 -0.0384 -0.0384 -0.0054 -0.0054 0.1359 0.1359 0.1420 0.1420 0.5347 0.5347 0.5458 0.5458 4.5964 4.5964 4.5964 4.5964 6.7395 6.7395 6.7424 6.7424 8.1689 8.1689 k = 0.1515 0.2624 0.4696 ( 9882 PWs) bands (ev): -13.9712 -13.9712 -13.9712 -13.9712 -12.9741 -12.9741 -12.9737 -12.9737 -12.9383 -12.9383 -12.9379 -12.9379 -5.2742 -5.2742 -5.2734 -5.2734 -3.1647 -3.1647 -3.1493 -3.1493 -2.8967 -2.8967 -2.8823 -2.8823 -1.8141 -1.8141 -1.8140 -1.8140 -0.5165 -0.5165 -0.5083 -0.5083 -0.3312 -0.3312 -0.3222 -0.3222 -0.0228 -0.0228 0.0029 0.0029 0.1501 0.1501 0.1526 0.1526 0.5147 0.5147 0.5272 0.5272 4.5849 4.5849 4.5849 4.5849 6.7599 6.7599 6.7622 6.7622 8.1655 8.1655 k = 0.1414 0.2449 0.4696 ( 9874 PWs) bands (ev): -13.9765 -13.9765 -13.9765 -13.9765 -12.9684 -12.9684 -12.9681 -12.9681 -12.9359 -12.9359 -12.9355 -12.9355 -5.2849 -5.2849 -5.2843 -5.2843 -3.1660 -3.1660 -3.1528 -3.1528 -2.9079 -2.9079 -2.8956 -2.8956 -1.8183 -1.8183 -1.8183 -1.8183 -0.4908 -0.4908 -0.4872 -0.4872 -0.3186 -0.3186 -0.3059 -0.3059 -0.0092 -0.0092 0.0093 0.0093 0.1596 0.1596 0.1700 0.1700 0.4966 0.4966 0.5103 0.5103 4.5735 4.5735 4.5735 4.5735 6.7756 6.7756 6.7774 6.7774 8.1541 8.1541 k = 0.1313 0.2274 0.4696 ( 9868 PWs) bands (ev): -13.9817 -13.9817 -13.9817 -13.9817 -12.9627 -12.9627 -12.9624 -12.9624 -12.9336 -12.9336 -12.9332 -12.9332 -5.2954 -5.2954 -5.2949 -5.2949 -3.1674 -3.1674 -3.1562 -3.1562 -2.9193 -2.9193 -2.9088 -2.9088 -1.8226 -1.8226 -1.8225 -1.8225 -0.4664 -0.4664 -0.4662 -0.4662 -0.3050 -0.3050 -0.2897 -0.2897 0.0017 0.0017 0.0138 0.0138 0.1708 0.1708 0.1877 0.1877 0.4808 0.4808 0.4956 0.4956 4.5623 4.5623 4.5623 4.5623 6.7859 6.7859 6.7873 6.7873 8.1421 8.1425 k = 0.1212 0.2099 0.4696 ( 9872 PWs) bands (ev): -13.9868 -13.9868 -13.9868 -13.9868 -12.9571 -12.9571 -12.9568 -12.9568 -12.9314 -12.9314 -12.9311 -12.9311 -5.3055 -5.3055 -5.3051 -5.3051 -3.1688 -3.1688 -3.1595 -3.1595 -2.9305 -2.9305 -2.9217 -2.9217 -1.8269 -1.8269 -1.8269 -1.8269 -0.4462 -0.4462 -0.4434 -0.4434 -0.2904 -0.2904 -0.2739 -0.2739 0.0094 0.0094 0.0164 0.0164 0.1837 0.1837 0.2051 0.2051 0.4678 0.4678 0.4833 0.4833 4.5514 4.5514 4.5514 4.5514 6.7905 6.7905 6.7915 6.7915 8.1338 8.1338 k = 0.1111 0.1925 0.4696 ( 9882 PWs) bands (ev): -13.9916 -13.9916 -13.9916 -13.9916 -12.9517 -12.9517 -12.9514 -12.9514 -12.9294 -12.9294 -12.9291 -12.9291 -5.3152 -5.3152 -5.3148 -5.3148 -3.1704 -3.1704 -3.1629 -3.1629 -2.9411 -2.9411 -2.9340 -2.9340 -1.8312 -1.8312 -1.8312 -1.8312 -0.4272 -0.4272 -0.4226 -0.4226 -0.2751 -0.2751 -0.2587 -0.2587 0.0138 0.0138 0.0172 0.0172 0.1983 0.1983 0.2217 0.2217 0.4581 0.4581 0.4737 0.4737 4.5409 4.5409 4.5409 4.5409 6.7892 6.7892 6.7899 6.7899 8.1305 8.1307 k = 0.1010 0.1750 0.4696 ( 9874 PWs) bands (ev): -13.9962 -13.9962 -13.9962 -13.9962 -12.9464 -12.9464 -12.9462 -12.9462 -12.9275 -12.9275 -12.9272 -12.9272 -5.3243 -5.3243 -5.3240 -5.3240 -3.1723 -3.1723 -3.1664 -3.1664 -2.9509 -2.9509 -2.9453 -2.9453 -1.8354 -1.8354 -1.8354 -1.8354 -0.4094 -0.4094 -0.4041 -0.4041 -0.2593 -0.2593 -0.2441 -0.2441 0.0152 0.0152 0.0164 0.0164 0.2137 0.2137 0.2369 0.2369 0.4521 0.4521 0.4670 0.4670 4.5309 4.5309 4.5309 4.5309 6.7824 6.7824 6.7829 6.7829 8.1326 8.1331 k = 0.0909 0.1575 0.4696 ( 9890 PWs) bands (ev): -14.0005 -14.0005 -14.0005 -14.0005 -12.9415 -12.9415 -12.9413 -12.9413 -12.9257 -12.9257 -12.9255 -12.9255 -5.3328 -5.3328 -5.3326 -5.3326 -3.1744 -3.1744 -3.1699 -3.1699 -2.9598 -2.9598 -2.9556 -2.9556 -1.8395 -1.8395 -1.8395 -1.8395 -0.3932 -0.3932 -0.3880 -0.3880 -0.2435 -0.2435 -0.2303 -0.2303 0.0142 0.0142 0.0143 0.0143 0.2293 0.2293 0.2502 0.2502 0.4499 0.4499 0.4632 0.4632 4.5214 4.5214 4.5215 4.5215 6.7710 6.7710 6.7713 6.7713 8.1409 8.1410 k = 0.0808 0.1400 0.4696 ( 9890 PWs) bands (ev): -14.0044 -14.0044 -14.0044 -14.0044 -12.9369 -12.9369 -12.9367 -12.9367 -12.9242 -12.9242 -12.9239 -12.9239 -5.3406 -5.3406 -5.3405 -5.3405 -3.1768 -3.1768 -3.1736 -3.1736 -2.9676 -2.9676 -2.9645 -2.9645 -1.8435 -1.8435 -1.8434 -1.8434 -0.3787 -0.3787 -0.3742 -0.3742 -0.2282 -0.2282 -0.2174 -0.2174 0.0111 0.0111 0.0115 0.0115 0.2440 0.2440 0.2614 0.2614 0.4512 0.4512 0.4623 0.4623 4.5127 4.5127 4.5127 4.5127 6.7559 6.7559 6.7562 6.7562 8.1545 8.1545 k = 0.0707 0.1225 0.4696 ( 9906 PWs) bands (ev): -14.0080 -14.0080 -14.0080 -14.0080 -12.9327 -12.9327 -12.9325 -12.9325 -12.9228 -12.9228 -12.9226 -12.9226 -5.3477 -5.3477 -5.3476 -5.3476 -3.1794 -3.1794 -3.1772 -3.1772 -2.9743 -2.9743 -2.9721 -2.9721 -1.8471 -1.8471 -1.8471 -1.8471 -0.3662 -0.3662 -0.3625 -0.3625 -0.2136 -0.2136 -0.2054 -0.2054 0.0071 0.0071 0.0075 0.0075 0.2571 0.2571 0.2703 0.2703 0.4556 0.4556 0.4641 0.4641 4.5048 4.5048 4.5048 4.5048 6.7386 6.7386 6.7388 6.7388 8.1721 8.1727 k = 0.0606 0.1050 0.4696 ( 9906 PWs) bands (ev): -14.0112 -14.0112 -14.0111 -14.0111 -12.9290 -12.9290 -12.9288 -12.9288 -12.9215 -12.9215 -12.9213 -12.9213 -5.3539 -5.3539 -5.3539 -5.3539 -3.1822 -3.1822 -3.1807 -3.1807 -2.9798 -2.9798 -2.9784 -2.9784 -1.8505 -1.8505 -1.8505 -1.8505 -0.3555 -0.3555 -0.3529 -0.3529 -0.2002 -0.2002 -0.1945 -0.1945 0.0027 0.0027 0.0030 0.0030 0.2682 0.2682 0.2773 0.2773 0.4622 0.4622 0.4680 0.4680 4.4977 4.4977 4.4977 4.4977 6.7204 6.7204 6.7205 6.7205 8.1923 8.1927 k = 0.0505 0.0875 0.4696 ( 9918 PWs) bands (ev): -14.0139 -14.0139 -14.0139 -14.0139 -12.9258 -12.9258 -12.9256 -12.9256 -12.9204 -12.9204 -12.9203 -12.9203 -5.3593 -5.3593 -5.3593 -5.3593 -3.1849 -3.1849 -3.1841 -3.1841 -2.9843 -2.9843 -2.9835 -2.9835 -1.8534 -1.8534 -1.8534 -1.8534 -0.3467 -0.3467 -0.3451 -0.3451 -0.1884 -0.1884 -0.1848 -0.1848 -0.0018 -0.0018 -0.0016 -0.0016 0.2770 0.2770 0.2826 0.2826 0.4698 0.4698 0.4733 0.4733 4.4916 4.4916 4.4916 4.4916 6.7025 6.7025 6.7026 6.7026 8.2137 8.2141 k = 0.0404 0.0700 0.4696 ( 9938 PWs) bands (ev): -14.0161 -14.0161 -14.0161 -14.0161 -12.9231 -12.9231 -12.9230 -12.9230 -12.9195 -12.9195 -12.9194 -12.9194 -5.3638 -5.3638 -5.3637 -5.3637 -3.1875 -3.1875 -3.1870 -3.1870 -2.9878 -2.9878 -2.9873 -2.9873 -1.8559 -1.8559 -1.8559 -1.8559 -0.3398 -0.3398 -0.3389 -0.3389 -0.1784 -0.1784 -0.1765 -0.1765 -0.0060 -0.0060 -0.0060 -0.0060 0.2836 0.2836 0.2866 0.2866 0.4775 0.4775 0.4794 0.4794 4.4865 4.4865 4.4865 4.4865 6.6862 6.6862 6.6862 6.6862 8.2337 8.2341 k = 0.0303 0.0525 0.4696 ( 9946 PWs) bands (ev): -14.0179 -14.0179 -14.0179 -14.0179 -12.9210 -12.9210 -12.9209 -12.9209 -12.9188 -12.9188 -12.9187 -12.9187 -5.3673 -5.3673 -5.3673 -5.3673 -3.1896 -3.1896 -3.1895 -3.1895 -2.9904 -2.9904 -2.9902 -2.9902 -1.8580 -1.8580 -1.8580 -1.8580 -0.3346 -0.3346 -0.3342 -0.3342 -0.1705 -0.1705 -0.1696 -0.1696 -0.0097 -0.0097 -0.0097 -0.0097 0.2883 0.2883 0.2896 0.2896 0.4843 0.4843 0.4851 0.4851 4.4825 4.4825 4.4825 4.4825 6.6725 6.6725 6.6725 6.6725 8.2513 8.2516 k = 0.0202 0.0350 0.4696 ( 9930 PWs) bands (ev): -14.0192 -14.0192 -14.0192 -14.0192 -12.9196 -12.9196 -12.9195 -12.9195 -12.9182 -12.9182 -12.9181 -12.9181 -5.3698 -5.3698 -5.3698 -5.3698 -3.1913 -3.1913 -3.1913 -3.1913 -2.9921 -2.9921 -2.9921 -2.9921 -1.8594 -1.8594 -1.8594 -1.8594 -0.3310 -0.3310 -0.3309 -0.3309 -0.1647 -0.1647 -0.1644 -0.1644 -0.0126 -0.0126 -0.0126 -0.0126 0.2913 0.2913 0.2917 0.2917 0.4897 0.4897 0.4899 0.4899 4.4796 4.4796 4.4796 4.4796 6.6621 6.6621 6.6621 6.6621 8.2655 8.2658 k = 0.0101 0.0175 0.4696 ( 9930 PWs) bands (ev): -14.0200 -14.0200 -14.0200 -14.0200 -12.9188 -12.9188 -12.9188 -12.9188 -12.9177 -12.9177 -12.9177 -12.9177 -5.3713 -5.3713 -5.3713 -5.3713 -3.1924 -3.1924 -3.1924 -3.1924 -2.9932 -2.9932 -2.9932 -2.9932 -1.8603 -1.8603 -1.8603 -1.8603 -0.3289 -0.3289 -0.3289 -0.3289 -0.1612 -0.1612 -0.1612 -0.1612 -0.0144 -0.0144 -0.0144 -0.0144 0.2930 0.2930 0.2930 0.2930 0.4931 0.4931 0.4931 0.4931 4.4778 4.4778 4.4778 4.4778 6.6556 6.6556 6.6556 6.6556 8.2735 8.2736 k = 0.0000 0.0000 0.4696 ( 9918 PWs) bands (ev): -14.0202 -14.0202 -14.0202 -14.0202 -12.9186 -12.9186 -12.9186 -12.9186 -12.9175 -12.9175 -12.9175 -12.9175 -5.3718 -5.3718 -5.3718 -5.3718 -3.1928 -3.1928 -3.1928 -3.1928 -2.9935 -2.9935 -2.9935 -2.9935 -1.8606 -1.8606 -1.8606 -1.8606 -0.3283 -0.3283 -0.3283 -0.3283 -0.1601 -0.1601 -0.1601 -0.1601 -0.0150 -0.0150 -0.0150 -0.0150 0.2935 0.2935 0.2935 0.2935 0.4942 0.4942 0.4942 0.4942 4.4772 4.4772 4.4772 4.4772 6.6534 6.6534 6.6534 6.6534 8.2757 8.2757 k = 0.5000 0.2887 0.4696 ( 9872 PWs) bands (ev): -13.9245 -13.9245 -13.9245 -13.9245 -13.0322 -13.0322 -13.0322 -13.0322 -12.9493 -12.9493 -12.9493 -12.9493 -5.1839 -5.1839 -5.1839 -5.1839 -3.1304 -3.1304 -3.1304 -3.1304 -2.7726 -2.7726 -2.7726 -2.7726 -1.7953 -1.7953 -1.7953 -1.7953 -0.7126 -0.7126 -0.7126 -0.7126 -0.4439 -0.4439 -0.4439 -0.4439 -0.1884 -0.1884 -0.1884 -0.1884 0.1121 0.1121 0.1121 0.1121 0.7137 0.7137 0.7137 0.7137 4.6743 4.6743 4.6743 4.6743 6.6418 6.6418 6.6418 6.6418 7.6340 7.6340 k = 0.5000 0.2887 0.4492 ( 9852 PWs) bands (ev): -13.9269 -13.9269 -13.9221 -13.9221 -13.0351 -13.0351 -13.0292 -13.0292 -12.9527 -12.9527 -12.9460 -12.9460 -5.1855 -5.1855 -5.1823 -5.1823 -3.1365 -3.1365 -3.1239 -3.1239 -2.7740 -2.7740 -2.7710 -2.7710 -1.8073 -1.8073 -1.7844 -1.7844 -0.7176 -0.7176 -0.7071 -0.7071 -0.4560 -0.4560 -0.4315 -0.4315 -0.2136 -0.2136 -0.1629 -0.1629 0.0999 0.0999 0.1234 0.1234 0.7120 0.7120 0.7156 0.7156 4.6692 4.6692 4.6801 4.6801 6.6403 6.6403 6.6426 6.6426 7.6307 7.6307 k = 0.5000 0.2887 0.4288 ( 9862 PWs) bands (ev): -13.9294 -13.9294 -13.9197 -13.9197 -13.0379 -13.0379 -13.0262 -13.0262 -12.9560 -12.9560 -12.9426 -12.9426 -5.1870 -5.1870 -5.1806 -5.1806 -3.1424 -3.1424 -3.1173 -3.1173 -2.7753 -2.7753 -2.7693 -2.7693 -1.8203 -1.8203 -1.7747 -1.7747 -0.7219 -0.7219 -0.7010 -0.7010 -0.4676 -0.4676 -0.4192 -0.4192 -0.2379 -0.2379 -0.1373 -0.1373 0.0869 0.0869 0.1339 0.1339 0.7105 0.7105 0.7177 0.7177 4.6648 4.6648 4.6864 4.6864 6.6380 6.6380 6.6426 6.6426 7.6246 7.6246 k = 0.5000 0.2887 0.4084 ( 9864 PWs) bands (ev): -13.9319 -13.9319 -13.9174 -13.9174 -13.0407 -13.0407 -13.0231 -13.0231 -12.9593 -12.9593 -12.9393 -12.9393 -5.1884 -5.1884 -5.1790 -5.1790 -3.1480 -3.1480 -3.1106 -3.1106 -2.7764 -2.7764 -2.7674 -2.7674 -1.8344 -1.8344 -1.7660 -1.7660 -0.7256 -0.7256 -0.6946 -0.6946 -0.4784 -0.4784 -0.4078 -0.4078 -0.2606 -0.2606 -0.1121 -0.1121 0.0734 0.0734 0.1434 0.1434 0.7092 0.7092 0.7199 0.7199 4.6611 4.6611 4.6932 4.6932 6.6350 6.6350 6.6418 6.6418 7.6162 7.6162 k = 0.5000 0.2887 0.3879 ( 9868 PWs) bands (ev): -13.9344 -13.9344 -13.9152 -13.9152 -13.0433 -13.0433 -13.0200 -13.0200 -12.9625 -12.9625 -12.9360 -12.9360 -5.1898 -5.1898 -5.1773 -5.1773 -3.1533 -3.1533 -3.1037 -3.1037 -2.7773 -2.7773 -2.7654 -2.7654 -1.8494 -1.8494 -1.7583 -1.7583 -0.7285 -0.7285 -0.6878 -0.6878 -0.4883 -0.4883 -0.3986 -0.3986 -0.2804 -0.2804 -0.0876 -0.0876 0.0595 0.0595 0.1521 0.1521 0.7081 0.7081 0.7222 0.7222 4.6582 4.6582 4.7003 4.7003 6.6314 6.6314 6.6404 6.6404 7.6057 7.6057 k = 0.5000 0.2887 0.3675 ( 9880 PWs) bands (ev): -13.9369 -13.9369 -13.9131 -13.9131 -13.0458 -13.0458 -13.0170 -13.0170 -12.9657 -12.9657 -12.9327 -12.9327 -5.1911 -5.1911 -5.1756 -5.1756 -3.1583 -3.1583 -3.0968 -3.0968 -2.7780 -2.7780 -2.7632 -2.7632 -1.8654 -1.8654 -1.7516 -1.7516 -0.7306 -0.7306 -0.6808 -0.6808 -0.4973 -0.4973 -0.3938 -0.3938 -0.2952 -0.2952 -0.0643 -0.0643 0.0456 0.0456 0.1600 0.1600 0.7073 0.7073 0.7246 0.7246 4.6561 4.6561 4.7078 4.7078 6.6271 6.6271 6.6382 6.6382 7.5920 7.5920 k = 0.5000 0.2887 0.3471 ( 9884 PWs) bands (ev): -13.9394 -13.9394 -13.9111 -13.9111 -13.0482 -13.0482 -13.0140 -13.0140 -12.9688 -12.9688 -12.9295 -12.9295 -5.1924 -5.1924 -5.1740 -5.1740 -3.1628 -3.1628 -3.0899 -3.0899 -2.7786 -2.7786 -2.7609 -2.7609 -1.8820 -1.8820 -1.7458 -1.7458 -0.7320 -0.7320 -0.6737 -0.6737 -0.5053 -0.5053 -0.3957 -0.3957 -0.3025 -0.3025 -0.0433 -0.0433 0.0330 0.0330 0.1671 0.1671 0.7067 0.7067 0.7270 0.7270 4.6549 4.6549 4.7154 4.7154 6.6223 6.6223 6.6354 6.6354 7.5737 7.5737 k = 0.5000 0.2887 0.3267 ( 9902 PWs) bands (ev): -13.9418 -13.9418 -13.9092 -13.9092 -13.0505 -13.0505 -13.0110 -13.0110 -12.9717 -12.9717 -12.9265 -12.9265 -5.1936 -5.1936 -5.1723 -5.1723 -3.1670 -3.1670 -3.0831 -3.0831 -2.7791 -2.7791 -2.7585 -2.7585 -1.8993 -1.8993 -1.7409 -1.7409 -0.7326 -0.7326 -0.6667 -0.6667 -0.5125 -0.5125 -0.4046 -0.4046 -0.3023 -0.3023 -0.0279 -0.0279 0.0249 0.0249 0.1735 0.1735 0.7063 0.7063 0.7294 0.7294 4.6544 4.6544 4.7230 4.7230 6.6171 6.6171 6.6321 6.6321 7.5514 7.5514 k = 0.5000 0.2887 0.3063 ( 9902 PWs) bands (ev): -13.9442 -13.9442 -13.9074 -13.9074 -13.0527 -13.0527 -13.0081 -13.0081 -12.9746 -12.9746 -12.9235 -12.9235 -5.1947 -5.1947 -5.1707 -5.1707 -3.1708 -3.1708 -3.0763 -3.0763 -2.7794 -2.7794 -2.7560 -2.7560 -1.9170 -1.9170 -1.7367 -1.7367 -0.7323 -0.7323 -0.6600 -0.6600 -0.5187 -0.5187 -0.4178 -0.4178 -0.2973 -0.2973 -0.0252 -0.0252 0.0282 0.0282 0.1794 0.1794 0.7062 0.7062 0.7319 0.7319 4.6546 4.6546 4.7307 4.7307 6.6114 6.6114 6.6282 6.6282 7.5264 7.5264 k = 0.5000 0.2887 0.2858 ( 9896 PWs) bands (ev): -13.9465 -13.9465 -13.9057 -13.9057 -13.0547 -13.0547 -13.0053 -13.0053 -12.9773 -12.9773 -12.9206 -12.9206 -5.1957 -5.1957 -5.1691 -5.1691 -3.1742 -3.1742 -3.0697 -3.0697 -2.7795 -2.7795 -2.7533 -2.7533 -1.9350 -1.9350 -1.7332 -1.7332 -0.7313 -0.7313 -0.6540 -0.6540 -0.5243 -0.5243 -0.4321 -0.4321 -0.2903 -0.2903 -0.0339 -0.0339 0.0421 0.0421 0.1849 0.1849 0.7063 0.7063 0.7343 0.7343 4.6556 4.6556 4.7382 4.7382 6.6055 6.6055 6.6240 6.6240 7.4994 7.4994 k = 0.5000 0.2887 0.2654 ( 9912 PWs) bands (ev): -13.9488 -13.9488 -13.9041 -13.9041 -13.0566 -13.0566 -13.0026 -13.0026 -12.9798 -12.9798 -12.9178 -12.9178 -5.1967 -5.1967 -5.1676 -5.1676 -3.1773 -3.1773 -3.0634 -3.0634 -2.7795 -2.7795 -2.7506 -2.7506 -1.9531 -1.9531 -1.7303 -1.7303 -0.7296 -0.7296 -0.6490 -0.6490 -0.5291 -0.5291 -0.4458 -0.4458 -0.2832 -0.2832 -0.0469 -0.0469 0.0594 0.0594 0.1901 0.1901 0.7066 0.7066 0.7367 0.7367 4.6571 4.6571 4.7455 4.7455 6.5994 6.5994 6.6194 6.6194 7.4712 7.4712 k = 0.5000 0.2887 0.2450 ( 9904 PWs) bands (ev): -13.9509 -13.9509 -13.9026 -13.9026 -13.0583 -13.0583 -13.0001 -13.0001 -12.9821 -12.9821 -12.9152 -12.9152 -5.1975 -5.1975 -5.1661 -5.1661 -3.1799 -3.1799 -3.0573 -3.0573 -2.7794 -2.7794 -2.7479 -2.7479 -1.9710 -1.9710 -1.7280 -1.7280 -0.7272 -0.7272 -0.6454 -0.6454 -0.5334 -0.5334 -0.4574 -0.4574 -0.2770 -0.2770 -0.0610 -0.0610 0.0770 0.0770 0.1950 0.1950 0.7070 0.7070 0.7390 0.7390 4.6592 4.6592 4.7526 4.7526 6.5931 6.5931 6.6145 6.6145 7.4426 7.4426 k = 0.5000 0.2887 0.2246 ( 9896 PWs) bands (ev): -13.9529 -13.9529 -13.9013 -13.9013 -13.0599 -13.0599 -12.9978 -12.9978 -12.9842 -12.9842 -12.9128 -12.9128 -5.1983 -5.1983 -5.1647 -5.1647 -3.1823 -3.1823 -3.0515 -3.0515 -2.7792 -2.7792 -2.7451 -2.7451 -1.9886 -1.9886 -1.7261 -1.7261 -0.7242 -0.7242 -0.6435 -0.6435 -0.5372 -0.5372 -0.4661 -0.4661 -0.2722 -0.2722 -0.0751 -0.0751 0.0940 0.0940 0.1998 0.1998 0.7076 0.7076 0.7413 0.7413 4.6618 4.6618 4.7593 4.7593 6.5869 6.5869 6.6096 6.6096 7.4141 7.4141 k = 0.5000 0.2887 0.2042 ( 9898 PWs) bands (ev): -13.9548 -13.9548 -13.9000 -13.9000 -13.0613 -13.0613 -12.9959 -12.9959 -12.9859 -12.9859 -12.9105 -12.9105 -5.1990 -5.1990 -5.1634 -5.1634 -3.1843 -3.1843 -3.0461 -3.0461 -2.7789 -2.7789 -2.7424 -2.7424 -2.0056 -2.0056 -1.7245 -1.7245 -0.7206 -0.7206 -0.6437 -0.6437 -0.5408 -0.5408 -0.4715 -0.4715 -0.2691 -0.2691 -0.0888 -0.0888 0.1101 0.1101 0.2045 0.2045 0.7084 0.7084 0.7434 0.7434 4.6646 4.6646 4.7656 4.7656 6.5807 6.5807 6.6046 6.6046 7.3864 7.3864 k = 0.5000 0.2887 0.1838 ( 9888 PWs) bands (ev): -13.9566 -13.9566 -13.8989 -13.8989 -13.0626 -13.0626 -12.9945 -12.9945 -12.9870 -12.9870 -12.9084 -12.9084 -5.1996 -5.1996 -5.1622 -5.1622 -3.1860 -3.1860 -3.0410 -3.0410 -2.7786 -2.7786 -2.7397 -2.7397 -2.0219 -2.0219 -1.7234 -1.7234 -0.7166 -0.7166 -0.6458 -0.6458 -0.5443 -0.5443 -0.4733 -0.4733 -0.2680 -0.2680 -0.1017 -0.1017 0.1251 0.1251 0.2089 0.2089 0.7092 0.7092 0.7454 0.7454 4.6676 4.6676 4.7714 4.7714 6.5748 6.5748 6.5996 6.5996 7.3600 7.3600 k = 0.5000 0.2887 0.1633 ( 9876 PWs) bands (ev): -13.9582 -13.9582 -13.8979 -13.8979 -13.0638 -13.0638 -12.9942 -12.9942 -12.9872 -12.9872 -12.9065 -12.9065 -5.2002 -5.2002 -5.1611 -5.1611 -3.1874 -3.1874 -3.0364 -3.0364 -2.7782 -2.7782 -2.7371 -2.7371 -2.0372 -2.0372 -1.7225 -1.7225 -0.7123 -0.7123 -0.6495 -0.6495 -0.5477 -0.5477 -0.4718 -0.4718 -0.2688 -0.2688 -0.1137 -0.1137 0.1390 0.1390 0.2131 0.2131 0.7101 0.7101 0.7473 0.7473 4.6708 4.6708 4.7767 4.7767 6.5691 6.5691 6.5948 6.5948 7.3354 7.3354 k = 0.5000 0.2887 0.1429 ( 9882 PWs) bands (ev): -13.9596 -13.9596 -13.8971 -13.8971 -13.0648 -13.0648 -12.9947 -12.9947 -12.9865 -12.9865 -12.9048 -12.9048 -5.2007 -5.2007 -5.1601 -5.1601 -3.1886 -3.1886 -3.0323 -3.0323 -2.7777 -2.7777 -2.7346 -2.7346 -2.0512 -2.0512 -1.7218 -1.7218 -0.7078 -0.7078 -0.6542 -0.6542 -0.5511 -0.5511 -0.4677 -0.4677 -0.2714 -0.2714 -0.1244 -0.1244 0.1516 0.1516 0.2170 0.2170 0.7110 0.7110 0.7489 0.7489 4.6738 4.6738 4.7815 4.7815 6.5639 6.5639 6.5903 6.5903 7.3128 7.3128 k = 0.5000 0.2887 0.1225 ( 9888 PWs) bands (ev): -13.9609 -13.9609 -13.8963 -13.8963 -13.0657 -13.0657 -12.9955 -12.9955 -12.9854 -12.9854 -12.9033 -12.9033 -5.2011 -5.2011 -5.1592 -5.1592 -3.1895 -3.1895 -3.0287 -3.0287 -2.7773 -2.7773 -2.7323 -2.7323 -2.0639 -2.0639 -1.7213 -1.7213 -0.7033 -0.7033 -0.6595 -0.6595 -0.5545 -0.5545 -0.4616 -0.4616 -0.2755 -0.2755 -0.1339 -0.1339 0.1629 0.1629 0.2204 0.2204 0.7118 0.7118 0.7504 0.7504 4.6768 4.6768 4.7856 4.7856 6.5591 6.5591 6.5861 6.5861 7.2927 7.2927 k = 0.5000 0.2887 0.1021 ( 9888 PWs) bands (ev): -13.9620 -13.9620 -13.8957 -13.8957 -13.0664 -13.0664 -12.9964 -12.9964 -12.9843 -12.9843 -12.9020 -12.9020 -5.2014 -5.2014 -5.1584 -5.1584 -3.1903 -3.1903 -3.0256 -3.0256 -2.7769 -2.7769 -2.7303 -2.7303 -2.0750 -2.0750 -1.7209 -1.7209 -0.6991 -0.6991 -0.6646 -0.6646 -0.5576 -0.5576 -0.4544 -0.4544 -0.2807 -0.2807 -0.1419 -0.1419 0.1728 0.1728 0.2233 0.2233 0.7126 0.7126 0.7517 0.7517 4.6795 4.6795 4.7892 4.7892 6.5549 6.5549 6.5823 6.5823 7.2753 7.2753 k = 0.5000 0.2887 0.0817 ( 9868 PWs) bands (ev): -13.9629 -13.9629 -13.8952 -13.8952 -13.0670 -13.0670 -12.9973 -12.9973 -12.9833 -12.9833 -12.9010 -12.9010 -5.2017 -5.2017 -5.1578 -5.1578 -3.1908 -3.1908 -3.0230 -3.0230 -2.7765 -2.7765 -2.7285 -2.7285 -2.0843 -2.0843 -1.7207 -1.7207 -0.6953 -0.6953 -0.6691 -0.6691 -0.5605 -0.5605 -0.4468 -0.4468 -0.2865 -0.2865 -0.1486 -0.1486 0.1813 0.1813 0.2256 0.2256 0.7133 0.7133 0.7528 0.7528 4.6818 4.6818 4.7922 4.7922 6.5514 6.5514 6.5791 6.5791 7.2608 7.2608 k = 0.5000 0.2887 0.0613 ( 9884 PWs) bands (ev): -13.9636 -13.9636 -13.8948 -13.8948 -13.0674 -13.0674 -12.9979 -12.9979 -12.9825 -12.9825 -12.9002 -12.9002 -5.2019 -5.2019 -5.1573 -5.1573 -3.1913 -3.1913 -3.0210 -3.0210 -2.7762 -2.7762 -2.7271 -2.7271 -2.0917 -2.0917 -1.7205 -1.7205 -0.6923 -0.6923 -0.6727 -0.6727 -0.5630 -0.5630 -0.4395 -0.4395 -0.2923 -0.2923 -0.1538 -0.1538 0.1881 0.1881 0.2272 0.2272 0.7139 0.7139 0.7537 0.7537 4.6837 4.6837 4.7945 4.7945 6.5485 6.5485 6.5765 6.5765 7.2494 7.2494 k = 0.5000 0.2887 0.0408 ( 9872 PWs) bands (ev): -13.9641 -13.9641 -13.8945 -13.8945 -13.0678 -13.0678 -12.9984 -12.9984 -12.9819 -12.9819 -12.8996 -12.8996 -5.2021 -5.2021 -5.1569 -5.1569 -3.1916 -3.1916 -3.0196 -3.0196 -2.7760 -2.7760 -2.7260 -2.7260 -2.0971 -2.0971 -1.7204 -1.7204 -0.6903 -0.6903 -0.6750 -0.6750 -0.5650 -0.5650 -0.4334 -0.4334 -0.2973 -0.2973 -0.1575 -0.1575 0.1932 0.1932 0.2283 0.2283 0.7143 0.7143 0.7543 0.7543 4.6851 4.6851 4.7962 4.7962 6.5465 6.5465 6.5746 6.5746 7.2411 7.2411 k = 0.5000 0.2887 0.0204 ( 9874 PWs) bands (ev): -13.9644 -13.9644 -13.8943 -13.8943 -13.0680 -13.0680 -12.9987 -12.9987 -12.9816 -12.9816 -12.8992 -12.8992 -5.2022 -5.2022 -5.1567 -5.1567 -3.1917 -3.1917 -3.0187 -3.0187 -2.7758 -2.7758 -2.7254 -2.7254 -2.1003 -2.1003 -1.7203 -1.7203 -0.6893 -0.6893 -0.6762 -0.6762 -0.5662 -0.5662 -0.4293 -0.4293 -0.3008 -0.3008 -0.1597 -0.1597 0.1964 0.1964 0.2289 0.2289 0.7146 0.7146 0.7547 0.7547 4.6860 4.6860 4.7972 4.7972 6.5452 6.5452 6.5735 6.5735 7.2361 7.2361 k = 0.5000 0.2887-0.0000 ( 9862 PWs) bands (ev): -13.9645 -13.9645 -13.8943 -13.8943 -13.0680 -13.0680 -12.9988 -12.9988 -12.9814 -12.9814 -12.8991 -12.8991 -5.2022 -5.2022 -5.1566 -5.1566 -3.1918 -3.1918 -3.0184 -3.0184 -2.7758 -2.7758 -2.7252 -2.7252 -2.1014 -2.1014 -1.7203 -1.7203 -0.6890 -0.6890 -0.6765 -0.6765 -0.5666 -0.5666 -0.4278 -0.4278 -0.3020 -0.3020 -0.1605 -0.1605 0.1975 0.1975 0.2291 0.2291 0.7147 0.7147 0.7548 0.7548 4.6863 4.6863 4.7975 4.7975 6.5448 6.5448 6.5731 6.5731 7.2345 7.2345 k = 0.3333 0.5774-0.0000 ( 9912 PWs) bands (ev): -13.9171 -13.9171 -13.9170 -13.9170 -13.0943 -13.0943 -12.9712 -12.9712 -12.9699 -12.9699 -12.9496 -12.9496 -5.1413 -5.1413 -5.1378 -5.1378 -3.1626 -3.1626 -2.9558 -2.9558 -2.8708 -2.8708 -2.7817 -2.7817 -1.8906 -1.8906 -1.8856 -1.8856 -0.8972 -0.8972 -0.6396 -0.6396 -0.5811 -0.5811 -0.4177 -0.4177 -0.3373 -0.3373 -0.0213 -0.0213 0.0419 0.0419 0.2801 0.2801 0.8058 0.8058 0.8112 0.8112 4.7696 4.7696 4.7698 4.7698 6.2535 6.2535 6.2621 6.2621 7.7238 7.7238 k = 0.3333 0.5774 0.0204 ( 9924 PWs) bands (ev): -13.9171 -13.9171 -13.9170 -13.9170 -13.0942 -13.0942 -12.9712 -12.9712 -12.9700 -12.9700 -12.9497 -12.9497 -5.1413 -5.1413 -5.1378 -5.1378 -3.1625 -3.1625 -2.9561 -2.9561 -2.8711 -2.8711 -2.7820 -2.7820 -1.8898 -1.8898 -1.8849 -1.8849 -0.8969 -0.8969 -0.6392 -0.6392 -0.5812 -0.5812 -0.4178 -0.4178 -0.3365 -0.3365 -0.0220 -0.0220 0.0412 0.0412 0.2798 0.2798 0.8057 0.8057 0.8111 0.8111 4.7693 4.7693 4.7695 4.7695 6.2541 6.2541 6.2627 6.2627 7.7243 7.7243 k = 0.3333 0.5774 0.0408 ( 9900 PWs) bands (ev): -13.9170 -13.9170 -13.9169 -13.9169 -13.0937 -13.0937 -12.9713 -12.9713 -12.9701 -12.9701 -12.9503 -12.9503 -5.1413 -5.1413 -5.1378 -5.1378 -3.1619 -3.1619 -2.9569 -2.9569 -2.8719 -2.8719 -2.7829 -2.7829 -1.8877 -1.8877 -1.8829 -1.8829 -0.8958 -0.8958 -0.6380 -0.6380 -0.5816 -0.5816 -0.4181 -0.4181 -0.3343 -0.3343 -0.0244 -0.0244 0.0389 0.0389 0.2790 0.2790 0.8054 0.8054 0.8108 0.8108 4.7683 4.7683 4.7685 4.7685 6.2560 6.2560 6.2647 6.2647 7.7259 7.7259 k = 0.3333 0.5774 0.0613 ( 9894 PWs) bands (ev): -13.9169 -13.9169 -13.9168 -13.9168 -13.0929 -13.0929 -12.9715 -12.9715 -12.9702 -12.9702 -12.9511 -12.9511 -5.1414 -5.1414 -5.1379 -5.1379 -3.1611 -3.1611 -2.9582 -2.9582 -2.8732 -2.8732 -2.7845 -2.7845 -1.8842 -1.8842 -1.8797 -1.8797 -0.8940 -0.8940 -0.6359 -0.6359 -0.5824 -0.5824 -0.4184 -0.4184 -0.3307 -0.3307 -0.0282 -0.0282 0.0352 0.0352 0.2776 0.2776 0.8049 0.8049 0.8103 0.8103 4.7667 4.7667 4.7669 4.7669 6.2592 6.2592 6.2679 6.2679 7.7286 7.7286 k = 0.3333 0.5774 0.0817 ( 9894 PWs) bands (ev): -13.9167 -13.9167 -13.9166 -13.9166 -13.0917 -13.0917 -12.9717 -12.9717 -12.9705 -12.9705 -12.9523 -12.9523 -5.1415 -5.1415 -5.1380 -5.1380 -3.1599 -3.1599 -2.9600 -2.9600 -2.8750 -2.8750 -2.7866 -2.7866 -1.8794 -1.8794 -1.8752 -1.8752 -0.8915 -0.8915 -0.6330 -0.6330 -0.5836 -0.5836 -0.4185 -0.4185 -0.3256 -0.3256 -0.0336 -0.0336 0.0300 0.0300 0.2756 0.2756 0.8043 0.8043 0.8097 0.8097 4.7646 4.7646 4.7648 4.7648 6.2634 6.2634 6.2722 6.2722 7.7324 7.7324 k = 0.3333 0.5774 0.1021 ( 9900 PWs) bands (ev): -13.9165 -13.9165 -13.9164 -13.9164 -13.0903 -13.0903 -12.9720 -12.9720 -12.9708 -12.9708 -12.9539 -12.9539 -5.1416 -5.1416 -5.1381 -5.1381 -3.1584 -3.1584 -2.9623 -2.9623 -2.8773 -2.8773 -2.7893 -2.7893 -1.8734 -1.8734 -1.8696 -1.8696 -0.8884 -0.8884 -0.6292 -0.6292 -0.5854 -0.5854 -0.4183 -0.4183 -0.3191 -0.3191 -0.0405 -0.0405 0.0234 0.0234 0.2729 0.2729 0.8035 0.8035 0.8088 0.8088 4.7620 4.7620 4.7622 4.7622 6.2687 6.2687 6.2776 6.2776 7.7372 7.7372 k = 0.3333 0.5774 0.1225 ( 9894 PWs) bands (ev): -13.9162 -13.9162 -13.9161 -13.9161 -13.0885 -13.0885 -12.9724 -12.9724 -12.9711 -12.9711 -12.9557 -12.9557 -5.1417 -5.1417 -5.1382 -5.1382 -3.1565 -3.1565 -2.9649 -2.9649 -2.8801 -2.8801 -2.7923 -2.7923 -1.8663 -1.8663 -1.8630 -1.8630 -0.8847 -0.8847 -0.6246 -0.6246 -0.5879 -0.5879 -0.4174 -0.4174 -0.3112 -0.3112 -0.0489 -0.0489 0.0155 0.0155 0.2694 0.2694 0.8025 0.8025 0.8078 0.8078 4.7590 4.7590 4.7591 4.7591 6.2749 6.2749 6.2840 6.2840 7.7433 7.7433 k = 0.3333 0.5774 0.1429 ( 9879 PWs) bands (ev): -13.9159 -13.9159 -13.9158 -13.9158 -13.0864 -13.0864 -12.9728 -12.9728 -12.9715 -12.9715 -12.9579 -12.9579 -5.1419 -5.1419 -5.1383 -5.1383 -3.1544 -3.1544 -2.9679 -2.9679 -2.8833 -2.8833 -2.7958 -2.7958 -1.8583 -1.8583 -1.8554 -1.8554 -0.8804 -0.8804 -0.6190 -0.6190 -0.5913 -0.5913 -0.4158 -0.4158 -0.3018 -0.3018 -0.0586 -0.0586 0.0063 0.0063 0.2650 0.2650 0.8015 0.8015 0.8067 0.8067 4.7557 4.7557 4.7558 4.7558 6.2818 6.2818 6.2911 6.2911 7.7505 7.7505 k = 0.3333 0.5774 0.1633 ( 9879 PWs) bands (ev): -13.9156 -13.9156 -13.9155 -13.9155 -13.0840 -13.0840 -12.9732 -12.9732 -12.9719 -12.9719 -12.9604 -12.9604 -5.1420 -5.1420 -5.1385 -5.1385 -3.1520 -3.1520 -2.9712 -2.9712 -2.8869 -2.8869 -2.7996 -2.7996 -1.8495 -1.8495 -1.8471 -1.8471 -0.8756 -0.8756 -0.6125 -0.6125 -0.5957 -0.5957 -0.4132 -0.4132 -0.2910 -0.2910 -0.0698 -0.0698 -0.0041 -0.0041 0.2596 0.2596 0.8003 0.8003 0.8054 0.8054 4.7522 4.7522 4.7522 4.7522 6.2894 6.2894 6.2988 6.2988 7.7589 7.7589 k = 0.3333 0.5774 0.1838 ( 9873 PWs) bands (ev): -13.9153 -13.9153 -13.9152 -13.9152 -13.0814 -13.0814 -12.9737 -12.9737 -12.9724 -12.9724 -12.9631 -12.9631 -5.1422 -5.1422 -5.1387 -5.1387 -3.1493 -3.1493 -2.9747 -2.9747 -2.8909 -2.8909 -2.8036 -2.8036 -1.8402 -1.8402 -1.8382 -1.8382 -0.8705 -0.8705 -0.6051 -0.6051 -0.6010 -0.6010 -0.4096 -0.4096 -0.2787 -0.2787 -0.0822 -0.0822 -0.0155 -0.0155 0.2531 0.2531 0.7990 0.7990 0.8040 0.8040 4.7485 4.7485 4.7485 4.7485 6.2973 6.2973 6.3069 6.3069 7.7685 7.7685 k = 0.3333 0.5774 0.2042 ( 9867 PWs) bands (ev): -13.9149 -13.9149 -13.9148 -13.9148 -13.0785 -13.0785 -12.9742 -12.9742 -12.9729 -12.9729 -12.9662 -12.9662 -5.1424 -5.1424 -5.1388 -5.1388 -3.1464 -3.1464 -2.9782 -2.9782 -2.8951 -2.8951 -2.8077 -2.8077 -1.8304 -1.8304 -1.8289 -1.8289 -0.8649 -0.8649 -0.6072 -0.6072 -0.5967 -0.5967 -0.4048 -0.4048 -0.2650 -0.2650 -0.0959 -0.0959 -0.0280 -0.0280 0.2455 0.2455 0.7977 0.7977 0.8025 0.8025 4.7448 4.7448 4.7449 4.7449 6.3055 6.3055 6.3153 6.3153 7.7793 7.7793 k = 0.3333 0.5774 0.2246 ( 9870 PWs) bands (ev): -13.9146 -13.9146 -13.9145 -13.9145 -13.0753 -13.0753 -12.9747 -12.9747 -12.9734 -12.9734 -12.9695 -12.9695 -5.1425 -5.1425 -5.1390 -5.1390 -3.1433 -3.1433 -2.9819 -2.9819 -2.8995 -2.8995 -2.8118 -2.8118 -1.8204 -1.8204 -1.8192 -1.8192 -0.8590 -0.8590 -0.6143 -0.6143 -0.5874 -0.5874 -0.3989 -0.3989 -0.2500 -0.2500 -0.1107 -0.1107 -0.0414 -0.0414 0.2366 0.2366 0.7964 0.7964 0.8010 0.8010 4.7411 4.7411 4.7412 4.7412 6.3137 6.3137 6.3238 6.3238 7.7914 7.7914 k = 0.3333 0.5774 0.2450 ( 9858 PWs) bands (ev): -13.9142 -13.9142 -13.9141 -13.9141 -13.0718 -13.0718 -12.9752 -12.9752 -12.9739 -12.9739 -12.9730 -12.9730 -5.1427 -5.1427 -5.1392 -5.1392 -3.1400 -3.1400 -2.9856 -2.9856 -2.9041 -2.9041 -2.8160 -2.8160 -1.8103 -1.8103 -1.8095 -1.8095 -0.8528 -0.8528 -0.6222 -0.6222 -0.5772 -0.5772 -0.3919 -0.3919 -0.2337 -0.2337 -0.1266 -0.1266 -0.0554 -0.0554 0.2264 0.2264 0.7950 0.7950 0.7994 0.7994 4.7376 4.7376 4.7378 4.7378 6.3219 6.3219 6.3322 6.3322 7.8047 7.8047 k = 0.3333 0.5774 0.2654 ( 9846 PWs) bands (ev): -13.9138 -13.9138 -13.9138 -13.9138 -13.0682 -13.0682 -12.9768 -12.9768 -12.9757 -12.9757 -12.9744 -12.9744 -5.1429 -5.1429 -5.1394 -5.1394 -3.1367 -3.1367 -2.9892 -2.9892 -2.9088 -2.9088 -2.8200 -2.8200 -1.8004 -1.8004 -1.7999 -1.7999 -0.8464 -0.8464 -0.6306 -0.6306 -0.5660 -0.5660 -0.3839 -0.3839 -0.2165 -0.2165 -0.1433 -0.1433 -0.0698 -0.0698 0.2149 0.2149 0.7937 0.7937 0.7979 0.7979 4.7343 4.7343 4.7345 4.7345 6.3299 6.3299 6.3404 6.3404 7.8193 7.8193 k = 0.3333 0.5774 0.2858 ( 9852 PWs) bands (ev): -13.9135 -13.9135 -13.9134 -13.9134 -13.0643 -13.0643 -12.9808 -12.9808 -12.9762 -12.9762 -12.9749 -12.9749 -5.1431 -5.1431 -5.1395 -5.1395 -3.1332 -3.1332 -2.9927 -2.9927 -2.9135 -2.9135 -2.8239 -2.8239 -1.7908 -1.7908 -1.7905 -1.7905 -0.8399 -0.8399 -0.6394 -0.6394 -0.5540 -0.5540 -0.3748 -0.3748 -0.1989 -0.1989 -0.1607 -0.1607 -0.0841 -0.0841 0.2021 0.2021 0.7924 0.7924 0.7963 0.7963 4.7312 4.7312 4.7315 4.7315 6.3374 6.3374 6.3481 6.3481 7.8350 7.8350 k = 0.3333 0.5774 0.3063 ( 9867 PWs) bands (ev): -13.9131 -13.9131 -13.9131 -13.9131 -13.0602 -13.0602 -12.9850 -12.9850 -12.9767 -12.9767 -12.9754 -12.9754 -5.1432 -5.1432 -5.1397 -5.1397 -3.1298 -3.1298 -2.9960 -2.9960 -2.9181 -2.9181 -2.8276 -2.8276 -1.7817 -1.7817 -1.7815 -1.7815 -0.8332 -0.8332 -0.6485 -0.6485 -0.5413 -0.5413 -0.3647 -0.3647 -0.1819 -0.1819 -0.1787 -0.1787 -0.0972 -0.0972 0.1879 0.1879 0.7911 0.7911 0.7949 0.7949 4.7284 4.7284 4.7287 4.7287 6.3444 6.3444 6.3554 6.3554 7.8517 7.8517 k = 0.3333 0.5774 0.3267 ( 9873 PWs) bands (ev): -13.9128 -13.9128 -13.9127 -13.9127 -13.0560 -13.0560 -12.9894 -12.9894 -12.9771 -12.9771 -12.9758 -12.9758 -5.1434 -5.1434 -5.1398 -5.1398 -3.1265 -3.1265 -2.9991 -2.9991 -2.9225 -2.9225 -2.8309 -2.8309 -1.7733 -1.7733 -1.7732 -1.7732 -0.8265 -0.8265 -0.6576 -0.6576 -0.5279 -0.5279 -0.3537 -0.3537 -0.1970 -0.1970 -0.1688 -0.1688 -0.1060 -0.1060 0.1724 0.1724 0.7900 0.7900 0.7935 0.7935 4.7259 4.7259 4.7262 4.7262 6.3509 6.3509 6.3621 6.3621 7.8694 7.8694 k = 0.3333 0.5774 0.3471 ( 9846 PWs) bands (ev): -13.9125 -13.9125 -13.9125 -13.9125 -13.0515 -13.0515 -12.9939 -12.9939 -12.9775 -12.9775 -12.9762 -12.9762 -5.1435 -5.1435 -5.1400 -5.1400 -3.1233 -3.1233 -3.0019 -3.0019 -2.9266 -2.9266 -2.8339 -2.8339 -1.7657 -1.7657 -1.7656 -1.7656 -0.8199 -0.8199 -0.6665 -0.6665 -0.5141 -0.5141 -0.3417 -0.3417 -0.2153 -0.2153 -0.1659 -0.1659 -0.1043 -0.1043 0.1558 0.1558 0.7890 0.7890 0.7922 0.7922 4.7238 4.7238 4.7241 4.7241 6.3567 6.3567 6.3680 6.3680 7.8880 7.8880 k = 0.3333 0.5774 0.3675 ( 9846 PWs) bands (ev): -13.9123 -13.9123 -13.9122 -13.9122 -13.0470 -13.0470 -12.9985 -12.9985 -12.9778 -12.9778 -12.9766 -12.9766 -5.1436 -5.1436 -5.1401 -5.1401 -3.1204 -3.1204 -3.0044 -3.0044 -2.9303 -2.9303 -2.8365 -2.8365 -1.7590 -1.7590 -1.7590 -1.7590 -0.8135 -0.8135 -0.6750 -0.6750 -0.5002 -0.5002 -0.3289 -0.3289 -0.2331 -0.2331 -0.1742 -0.1742 -0.0911 -0.0911 0.1381 0.1381 0.7881 0.7881 0.7911 0.7911 4.7219 4.7219 4.7223 4.7223 6.3616 6.3616 6.3732 6.3732 7.9072 7.9072 k = 0.3333 0.5774 0.3879 ( 9843 PWs) bands (ev): -13.9121 -13.9121 -13.9120 -13.9120 -13.0423 -13.0423 -13.0032 -13.0032 -12.9781 -12.9781 -12.9769 -12.9769 -5.1437 -5.1437 -5.1402 -5.1402 -3.1178 -3.1178 -3.0065 -3.0065 -2.9335 -2.9335 -2.8387 -2.8387 -1.7534 -1.7534 -1.7533 -1.7533 -0.8074 -0.8074 -0.6829 -0.6829 -0.4866 -0.4866 -0.3152 -0.3152 -0.2500 -0.2500 -0.1880 -0.1880 -0.0725 -0.0725 0.1196 0.1196 0.7873 0.7873 0.7902 0.7902 4.7204 4.7204 4.7209 4.7209 6.3658 6.3658 6.3774 6.3774 7.9268 7.9268 k = 0.3333 0.5774 0.4084 ( 9855 PWs) bands (ev): -13.9119 -13.9119 -13.9118 -13.9118 -13.0375 -13.0375 -13.0081 -13.0081 -12.9784 -12.9784 -12.9771 -12.9771 -5.1438 -5.1438 -5.1403 -5.1403 -3.1157 -3.1157 -3.0082 -3.0082 -2.9361 -2.9361 -2.8405 -2.8405 -1.7489 -1.7489 -1.7488 -1.7488 -0.8021 -0.8021 -0.6897 -0.6897 -0.4741 -0.4741 -0.3008 -0.3008 -0.2652 -0.2652 -0.2038 -0.2038 -0.0522 -0.0522 0.1007 0.1007 0.7867 0.7867 0.7894 0.7894 4.7193 4.7193 4.7197 4.7197 6.3690 6.3690 6.3808 6.3808 7.9466 7.9466 k = 0.3333 0.5774 0.4288 ( 9837 PWs) bands (ev): -13.9118 -13.9118 -13.9117 -13.9117 -13.0327 -13.0327 -13.0130 -13.0130 -12.9786 -12.9786 -12.9773 -12.9773 -5.1439 -5.1439 -5.1403 -5.1403 -3.1141 -3.1141 -3.0094 -3.0094 -2.9381 -2.9381 -2.8418 -2.8418 -1.7457 -1.7457 -1.7455 -1.7455 -0.7978 -0.7978 -0.6951 -0.6951 -0.4636 -0.4636 -0.2857 -0.2857 -0.2776 -0.2776 -0.2203 -0.2203 -0.0324 -0.0324 0.0824 0.0824 0.7862 0.7862 0.7889 0.7889 4.7185 4.7185 4.7189 4.7189 6.3714 6.3714 6.3833 6.3833 7.9663 7.9663 k = 0.3333 0.5774 0.4492 ( 9834 PWs) bands (ev): -13.9117 -13.9117 -13.9116 -13.9116 -13.0278 -13.0278 -13.0179 -13.0179 -12.9787 -12.9787 -12.9774 -12.9774 -5.1439 -5.1439 -5.1404 -5.1404 -3.1131 -3.1131 -3.0102 -3.0102 -2.9392 -2.9392 -2.8425 -2.8425 -1.7437 -1.7437 -1.7435 -1.7435 -0.7950 -0.7950 -0.6986 -0.6986 -0.4564 -0.4564 -0.2859 -0.2859 -0.2701 -0.2701 -0.2369 -0.2369 -0.0159 -0.0159 0.0669 0.0669 0.7860 0.7860 0.7886 0.7886 4.7180 4.7180 4.7185 4.7185 6.3728 6.3728 6.3847 6.3847 7.9854 7.9854 k = 0.3333 0.5774 0.4696 ( 9828 PWs) bands (ev): -13.9117 -13.9117 -13.9116 -13.9116 -13.0234 -13.0234 -13.0223 -13.0223 -12.9787 -12.9787 -12.9774 -12.9774 -5.1439 -5.1439 -5.1404 -5.1404 -3.1128 -3.1128 -3.0105 -3.0105 -2.9396 -2.9396 -2.8428 -2.8428 -1.7430 -1.7430 -1.7429 -1.7429 -0.7940 -0.7940 -0.6998 -0.6998 -0.4539 -0.4539 -0.2889 -0.2889 -0.2565 -0.2565 -0.2509 -0.2509 -0.0087 -0.0087 0.0601 0.0601 0.7859 0.7859 0.7884 0.7884 4.7178 4.7178 4.7183 4.7183 6.3733 6.3733 6.3852 6.3852 7.9991 7.9991 Writing output data file BBr3.save init_run : 0.63s CPU 0.73s WALL ( 1 calls) electrons : 820.88s CPU 825.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.08s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 820.88s CPU 825.08s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 236 calls) cegterg : 781.25s CPU 784.90s WALL ( 615 calls) Called by sum_band: Called by *egterg: h_psi : 387.82s CPU 390.60s WALL ( 10794 calls) s_psi : 2.94s CPU 2.94s WALL ( 10794 calls) g_psi : 0.30s CPU 0.26s WALL ( 9943 calls) cdiaghg : 374.50s CPU 375.62s WALL ( 10179 calls) cegterg:over : 23.90s CPU 23.94s WALL ( 9943 calls) cegterg:upda : 12.51s CPU 12.42s WALL ( 9943 calls) cegterg:last : 6.33s CPU 6.30s WALL ( 1087 calls) cdiaghg:chol : 13.28s CPU 13.50s WALL ( 10179 calls) cdiaghg:inve : 8.49s CPU 8.40s WALL ( 10179 calls) cdiaghg:para : 42.96s CPU 43.27s WALL ( 20358 calls) Called by h_psi: h_psi:vloc : 375.92s CPU 378.62s WALL ( 10794 calls) h_psi:vnl : 11.60s CPU 11.66s WALL ( 10794 calls) add_vuspsi : 3.18s CPU 3.28s WALL ( 10794 calls) General routines calbec : 8.41s CPU 8.35s WALL ( 10794 calls) fft : 0.06s CPU 0.06s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 369.32s CPU 371.74s WALL ( 756044 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.18s CPU 0.21s WALL ( 472 calls) Parallel routines fft_scatter : 322.64s CPU 325.16s WALL ( 756067 calls) PWSCF : 15m 8.02s CPU 15m26.28s WALL This run was terminated on: 0:11:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=