Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:40: 8 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./C3N4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 55 16 1771 695 121 Max 102 56 18 1774 709 123 Sum 3259 1765 559 56733 22447 3905 bravais-lattice index = 14 lattice parameter (alat) = 12.0508 a.u. unit-cell volume = 568.7255 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.050783 celldm(2)= 1.000000 celldm(3)= 0.375255 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 0.375255 ) 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 2.664856 ) PseudoPot. # 1 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 1 0 ) ( -1 -1 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 C_3h (-6) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 1.00 -1.00 0.50 -0.50 -0.50 0.50 0.00 0.00 -0.87 0.87 0.87 -0.87 G_8 1.00 -1.00 0.50 -0.50 -0.50 0.50 0.00 0.00 -0.87 0.87 0.87 -0.87 G_9 1.00 -1.00 0.50 -0.50 -0.50 0.50 0.00 0.00 0.87 -0.87 -0.87 0.87 G_10 1.00 -1.00 0.50 -0.50 -0.50 0.50 0.00 0.00 0.87 -0.87 -0.87 0.87 G_11 1.00 -1.00 -1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 0.00 G_12 1.00 -1.00 -1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 0.00 imaginary part E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 0.00 0.00 0.87 -0.87 0.87 -0.87 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_8 0.00 0.00 -0.87 0.87 -0.87 0.87 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_9 0.00 0.00 0.87 -0.87 0.87 -0.87 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_10 0.00 0.00 -0.87 0.87 -0.87 0.87 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_11 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_12 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 the symmetry operations in each class: E 1 C3 2 C3^2 3 s_h 4 S3^5 5 S3 6 -E -1 -C3 -2 -C3^2 -3 -s_h -4 -S3^5 -5 -S3 -6 Cartesian axes number of k points= 365 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0172414 0.0099543 -0.0000000), wk = 0.0027397 k( 3) = ( 0.0344828 0.0199086 -0.0000000), wk = 0.0027397 k( 4) = ( 0.0517241 0.0298629 -0.0000000), wk = 0.0027397 k( 5) = ( 0.0689655 0.0398173 -0.0000000), wk = 0.0027397 k( 6) = ( 0.0862069 0.0497716 -0.0000000), wk = 0.0027397 k( 7) = ( 0.1034483 0.0597259 -0.0000000), wk = 0.0027397 k( 8) = ( 0.1206897 0.0696802 -0.0000000), wk = 0.0027397 k( 9) = ( 0.1379310 0.0796345 -0.0000000), wk = 0.0027397 k( 10) = ( 0.1551724 0.0895888 -0.0000000), wk = 0.0027397 k( 11) = ( 0.1724138 0.0995431 -0.0000000), wk = 0.0027397 k( 12) = ( 0.1896552 0.1094975 -0.0000000), wk = 0.0027397 k( 13) = ( 0.2068966 0.1194518 -0.0000000), wk = 0.0027397 k( 14) = ( 0.2241379 0.1294061 -0.0000000), wk = 0.0027397 k( 15) = ( 0.2413793 0.1393604 -0.0000000), wk = 0.0027397 k( 16) = ( 0.2586207 0.1493147 -0.0000000), wk = 0.0027397 k( 17) = ( 0.2758621 0.1592690 -0.0000000), wk = 0.0027397 k( 18) = ( 0.2931034 0.1692234 -0.0000000), wk = 0.0027397 k( 19) = ( 0.3103448 0.1791777 -0.0000000), wk = 0.0027397 k( 20) = ( 0.3275862 0.1891320 -0.0000000), wk = 0.0027397 k( 21) = ( 0.3448276 0.1990863 -0.0000000), wk = 0.0027397 k( 22) = ( 0.3620690 0.2090406 -0.0000000), wk = 0.0027397 k( 23) = ( 0.3793103 0.2189949 -0.0000000), wk = 0.0027397 k( 24) = ( 0.3965517 0.2289492 -0.0000000), wk = 0.0027397 k( 25) = ( 0.4137931 0.2389036 -0.0000000), wk = 0.0027397 k( 26) = ( 0.4310345 0.2488579 -0.0000000), wk = 0.0027397 k( 27) = ( 0.4482759 0.2588122 -0.0000000), wk = 0.0027397 k( 28) = ( 0.4655172 0.2687665 -0.0000000), wk = 0.0027397 k( 29) = ( 0.4827586 0.2787208 -0.0000000), wk = 0.0027397 k( 30) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027397 k( 31) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027397 k( 32) = ( 0.4901961 0.3056560 -0.0000000), wk = 0.0027397 k( 33) = ( 0.4803922 0.3226369 -0.0000000), wk = 0.0027397 k( 34) = ( 0.4705882 0.3396178 -0.0000000), wk = 0.0027397 k( 35) = ( 0.4607843 0.3565987 -0.0000000), wk = 0.0027397 k( 36) = ( 0.4509804 0.3735796 -0.0000000), wk = 0.0027397 k( 37) = ( 0.4411765 0.3905605 -0.0000000), wk = 0.0027397 k( 38) = ( 0.4313726 0.4075414 -0.0000000), wk = 0.0027397 k( 39) = ( 0.4215686 0.4245223 -0.0000000), wk = 0.0027397 k( 40) = ( 0.4117647 0.4415032 -0.0000000), wk = 0.0027397 k( 41) = ( 0.4019608 0.4584840 -0.0000000), wk = 0.0027397 k( 42) = ( 0.3921569 0.4754649 -0.0000000), wk = 0.0027397 k( 43) = ( 0.3823529 0.4924458 -0.0000000), wk = 0.0027397 k( 44) = ( 0.3725490 0.5094267 -0.0000000), wk = 0.0027397 k( 45) = ( 0.3627451 0.5264076 -0.0000000), wk = 0.0027397 k( 46) = ( 0.3529412 0.5433885 -0.0000000), wk = 0.0027397 k( 47) = ( 0.3431373 0.5603694 -0.0000000), wk = 0.0027397 k( 48) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027397 k( 49) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027397 k( 50) = ( 0.3232323 0.5598548 -0.0000000), wk = 0.0027397 k( 51) = ( 0.3131313 0.5423593 -0.0000000), wk = 0.0027397 k( 52) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0027397 k( 53) = ( 0.2929293 0.5073684 -0.0000000), wk = 0.0027397 k( 54) = ( 0.2828283 0.4898730 -0.0000000), wk = 0.0027397 k( 55) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0027397 k( 56) = ( 0.2626263 0.4548820 -0.0000000), wk = 0.0027397 k( 57) = ( 0.2525252 0.4373866 -0.0000000), wk = 0.0027397 k( 58) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0027397 k( 59) = ( 0.2323232 0.4023956 -0.0000000), wk = 0.0027397 k( 60) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0027397 k( 61) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0027397 k( 62) = ( 0.2020202 0.3499093 -0.0000000), wk = 0.0027397 k( 63) = ( 0.1919192 0.3324138 -0.0000000), wk = 0.0027397 k( 64) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0027397 k( 65) = ( 0.1717172 0.2974229 -0.0000000), wk = 0.0027397 k( 66) = ( 0.1616162 0.2799274 -0.0000000), wk = 0.0027397 k( 67) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0027397 k( 68) = ( 0.1414141 0.2449365 -0.0000000), wk = 0.0027397 k( 69) = ( 0.1313131 0.2274410 -0.0000000), wk = 0.0027397 k( 70) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0027397 k( 71) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0027397 k( 72) = ( 0.1010101 0.1749546 -0.0000000), wk = 0.0027397 k( 73) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0027397 k( 74) = ( 0.0808081 0.1399637 -0.0000000), wk = 0.0027397 k( 75) = ( 0.0707071 0.1224682 -0.0000000), wk = 0.0027397 k( 76) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0027397 k( 77) = ( 0.0505051 0.0874773 -0.0000000), wk = 0.0027397 k( 78) = ( 0.0404040 0.0699819 -0.0000000), wk = 0.0027397 k( 79) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0027397 k( 80) = ( 0.0202020 0.0349909 -0.0000000), wk = 0.0027397 k( 81) = ( 0.0101010 0.0174955 -0.0000000), wk = 0.0027397 k( 82) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 83) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 84) = ( 0.0000000 0.0000000 0.0201883), wk = 0.0027397 k( 85) = ( 0.0000000 0.0000000 0.0403766), wk = 0.0027397 k( 86) = ( 0.0000000 0.0000000 0.0605649), wk = 0.0027397 k( 87) = ( 0.0000000 0.0000000 0.0807532), wk = 0.0027397 k( 88) = ( 0.0000000 0.0000000 0.1009415), wk = 0.0027397 k( 89) = ( 0.0000000 0.0000000 0.1211298), wk = 0.0027397 k( 90) = ( 0.0000000 0.0000000 0.1413181), wk = 0.0027397 k( 91) = ( 0.0000000 0.0000000 0.1615064), wk = 0.0027397 k( 92) = ( 0.0000000 0.0000000 0.1816947), wk = 0.0027397 k( 93) = ( 0.0000000 0.0000000 0.2018830), wk = 0.0027397 k( 94) = ( 0.0000000 0.0000000 0.2220713), wk = 0.0027397 k( 95) = ( 0.0000000 0.0000000 0.2422596), wk = 0.0027397 k( 96) = ( 0.0000000 0.0000000 0.2624479), wk = 0.0027397 k( 97) = ( 0.0000000 0.0000000 0.2826362), wk = 0.0027397 k( 98) = ( 0.0000000 0.0000000 0.3028245), wk = 0.0027397 k( 99) = ( 0.0000000 0.0000000 0.3230128), wk = 0.0027397 k( 100) = ( 0.0000000 0.0000000 0.3432011), wk = 0.0027397 k( 101) = ( 0.0000000 0.0000000 0.3633894), wk = 0.0027397 k( 102) = ( 0.0000000 0.0000000 0.3835777), wk = 0.0027397 k( 103) = ( 0.0000000 0.0000000 0.4037660), wk = 0.0027397 k( 104) = ( 0.0000000 0.0000000 0.4239543), wk = 0.0027397 k( 105) = ( 0.0000000 0.0000000 0.4441426), wk = 0.0027397 k( 106) = ( 0.0000000 0.0000000 0.4643309), wk = 0.0027397 k( 107) = ( 0.0000000 0.0000000 0.4845192), wk = 0.0027397 k( 108) = ( 0.0000000 0.0000000 0.5047075), wk = 0.0027397 k( 109) = ( 0.0000000 0.0000000 0.5248959), wk = 0.0027397 k( 110) = ( 0.0000000 0.0000000 0.5450841), wk = 0.0027397 k( 111) = ( 0.0000000 0.0000000 0.5652724), wk = 0.0027397 k( 112) = ( 0.0000000 0.0000000 0.5854608), wk = 0.0027397 k( 113) = ( 0.0000000 0.0000000 0.6056491), wk = 0.0027397 k( 114) = ( 0.0000000 0.0000000 0.6258373), wk = 0.0027397 k( 115) = ( 0.0000000 0.0000000 0.6460256), wk = 0.0027397 k( 116) = ( 0.0000000 0.0000000 0.6662140), wk = 0.0027397 k( 117) = ( 0.0000000 0.0000000 0.6864023), wk = 0.0027397 k( 118) = ( 0.0000000 0.0000000 0.7065906), wk = 0.0027397 k( 119) = ( 0.0000000 0.0000000 0.7267789), wk = 0.0027397 k( 120) = ( 0.0000000 0.0000000 0.7469672), wk = 0.0027397 k( 121) = ( 0.0000000 0.0000000 0.7671555), wk = 0.0027397 k( 122) = ( 0.0000000 0.0000000 0.7873438), wk = 0.0027397 k( 123) = ( 0.0000000 0.0000000 0.8075321), wk = 0.0027397 k( 124) = ( 0.0000000 0.0000000 0.8277204), wk = 0.0027397 k( 125) = ( 0.0000000 0.0000000 0.8479087), wk = 0.0027397 k( 126) = ( 0.0000000 0.0000000 0.8680970), wk = 0.0027397 k( 127) = ( 0.0000000 0.0000000 0.8882853), wk = 0.0027397 k( 128) = ( 0.0000000 0.0000000 0.9084736), wk = 0.0027397 k( 129) = ( 0.0000000 0.0000000 0.9286619), wk = 0.0027397 k( 130) = ( 0.0000000 0.0000000 0.9488502), wk = 0.0027397 k( 131) = ( 0.0000000 0.0000000 0.9690385), wk = 0.0027397 k( 132) = ( 0.0000000 0.0000000 0.9892268), wk = 0.0027397 k( 133) = ( 0.0000000 0.0000000 1.0094151), wk = 0.0027397 k( 134) = ( 0.0000000 0.0000000 1.0296034), wk = 0.0027397 k( 135) = ( 0.0000000 0.0000000 1.0497917), wk = 0.0027397 k( 136) = ( 0.0000000 0.0000000 1.0699800), wk = 0.0027397 k( 137) = ( 0.0000000 0.0000000 1.0901683), wk = 0.0027397 k( 138) = ( 0.0000000 0.0000000 1.1103566), wk = 0.0027397 k( 139) = ( 0.0000000 0.0000000 1.1305449), wk = 0.0027397 k( 140) = ( 0.0000000 0.0000000 1.1507332), wk = 0.0027397 k( 141) = ( 0.0000000 0.0000000 1.1709215), wk = 0.0027397 k( 142) = ( 0.0000000 0.0000000 1.1911098), wk = 0.0027397 k( 143) = ( 0.0000000 0.0000000 1.2112981), wk = 0.0027397 k( 144) = ( 0.0000000 0.0000000 1.2314864), wk = 0.0027397 k( 145) = ( 0.0000000 0.0000000 1.2516747), wk = 0.0027397 k( 146) = ( 0.0000000 0.0000000 1.2718630), wk = 0.0027397 k( 147) = ( 0.0000000 0.0000000 1.2920513), wk = 0.0027397 k( 148) = ( 0.0000000 0.0000000 1.3122396), wk = 0.0027397 k( 149) = ( 0.0000000 0.0000000 1.3324279), wk = 0.0027397 k( 150) = ( 0.0000000 0.0000000 1.3324279), wk = 0.0027397 k( 151) = ( 0.0172414 0.0099543 1.3324279), wk = 0.0027397 k( 152) = ( 0.0344828 0.0199086 1.3324279), wk = 0.0027397 k( 153) = ( 0.0517241 0.0298629 1.3324279), wk = 0.0027397 k( 154) = ( 0.0689655 0.0398173 1.3324279), wk = 0.0027397 k( 155) = ( 0.0862069 0.0497716 1.3324279), wk = 0.0027397 k( 156) = ( 0.1034483 0.0597259 1.3324279), wk = 0.0027397 k( 157) = ( 0.1206897 0.0696802 1.3324279), wk = 0.0027397 k( 158) = ( 0.1379310 0.0796345 1.3324279), wk = 0.0027397 k( 159) = ( 0.1551724 0.0895888 1.3324279), wk = 0.0027397 k( 160) = ( 0.1724138 0.0995431 1.3324279), wk = 0.0027397 k( 161) = ( 0.1896552 0.1094975 1.3324279), wk = 0.0027397 k( 162) = ( 0.2068966 0.1194518 1.3324279), wk = 0.0027397 k( 163) = ( 0.2241379 0.1294061 1.3324279), wk = 0.0027397 k( 164) = ( 0.2413793 0.1393604 1.3324279), wk = 0.0027397 k( 165) = ( 0.2586207 0.1493147 1.3324279), wk = 0.0027397 k( 166) = ( 0.2758621 0.1592690 1.3324279), wk = 0.0027397 k( 167) = ( 0.2931034 0.1692234 1.3324279), wk = 0.0027397 k( 168) = ( 0.3103448 0.1791777 1.3324279), wk = 0.0027397 k( 169) = ( 0.3275862 0.1891320 1.3324279), wk = 0.0027397 k( 170) = ( 0.3448276 0.1990863 1.3324279), wk = 0.0027397 k( 171) = ( 0.3620690 0.2090406 1.3324279), wk = 0.0027397 k( 172) = ( 0.3793103 0.2189949 1.3324279), wk = 0.0027397 k( 173) = ( 0.3965517 0.2289492 1.3324279), wk = 0.0027397 k( 174) = ( 0.4137931 0.2389036 1.3324279), wk = 0.0027397 k( 175) = ( 0.4310345 0.2488579 1.3324279), wk = 0.0027397 k( 176) = ( 0.4482759 0.2588122 1.3324279), wk = 0.0027397 k( 177) = ( 0.4655172 0.2687665 1.3324279), wk = 0.0027397 k( 178) = ( 0.4827586 0.2787208 1.3324279), wk = 0.0027397 k( 179) = ( 0.5000000 0.2886751 1.3324279), wk = 0.0027397 k( 180) = ( 0.5000000 0.2886751 1.3324279), wk = 0.0027397 k( 181) = ( 0.4901961 0.3056560 1.3324279), wk = 0.0027397 k( 182) = ( 0.4803922 0.3226369 1.3324279), wk = 0.0027397 k( 183) = ( 0.4705882 0.3396178 1.3324279), wk = 0.0027397 k( 184) = ( 0.4607843 0.3565987 1.3324279), wk = 0.0027397 k( 185) = ( 0.4509804 0.3735796 1.3324279), wk = 0.0027397 k( 186) = ( 0.4411765 0.3905605 1.3324279), wk = 0.0027397 k( 187) = ( 0.4313726 0.4075414 1.3324279), wk = 0.0027397 k( 188) = ( 0.4215686 0.4245223 1.3324279), wk = 0.0027397 k( 189) = ( 0.4117647 0.4415032 1.3324279), wk = 0.0027397 k( 190) = ( 0.4019608 0.4584840 1.3324279), wk = 0.0027397 k( 191) = ( 0.3921569 0.4754649 1.3324279), wk = 0.0027397 k( 192) = ( 0.3823529 0.4924458 1.3324279), wk = 0.0027397 k( 193) = ( 0.3725490 0.5094267 1.3324279), wk = 0.0027397 k( 194) = ( 0.3627451 0.5264076 1.3324279), wk = 0.0027397 k( 195) = ( 0.3529412 0.5433885 1.3324279), wk = 0.0027397 k( 196) = ( 0.3431373 0.5603694 1.3324279), wk = 0.0027397 k( 197) = ( 0.3333333 0.5773503 1.3324279), wk = 0.0027397 k( 198) = ( 0.3333333 0.5773503 1.3324279), wk = 0.0027397 k( 199) = ( 0.3232323 0.5598548 1.3324279), wk = 0.0027397 k( 200) = ( 0.3131313 0.5423593 1.3324279), wk = 0.0027397 k( 201) = ( 0.3030303 0.5248639 1.3324279), wk = 0.0027397 k( 202) = ( 0.2929293 0.5073684 1.3324279), wk = 0.0027397 k( 203) = ( 0.2828283 0.4898730 1.3324279), wk = 0.0027397 k( 204) = ( 0.2727273 0.4723775 1.3324279), wk = 0.0027397 k( 205) = ( 0.2626263 0.4548820 1.3324279), wk = 0.0027397 k( 206) = ( 0.2525252 0.4373866 1.3324279), wk = 0.0027397 k( 207) = ( 0.2424242 0.4198911 1.3324279), wk = 0.0027397 k( 208) = ( 0.2323232 0.4023956 1.3324279), wk = 0.0027397 k( 209) = ( 0.2222222 0.3849002 1.3324279), wk = 0.0027397 k( 210) = ( 0.2121212 0.3674047 1.3324279), wk = 0.0027397 k( 211) = ( 0.2020202 0.3499093 1.3324279), wk = 0.0027397 k( 212) = ( 0.1919192 0.3324138 1.3324279), wk = 0.0027397 k( 213) = ( 0.1818182 0.3149183 1.3324279), wk = 0.0027397 k( 214) = ( 0.1717172 0.2974229 1.3324279), wk = 0.0027397 k( 215) = ( 0.1616162 0.2799274 1.3324279), wk = 0.0027397 k( 216) = ( 0.1515151 0.2624319 1.3324279), wk = 0.0027397 k( 217) = ( 0.1414141 0.2449365 1.3324279), wk = 0.0027397 k( 218) = ( 0.1313131 0.2274410 1.3324279), wk = 0.0027397 k( 219) = ( 0.1212121 0.2099456 1.3324279), wk = 0.0027397 k( 220) = ( 0.1111111 0.1924501 1.3324279), wk = 0.0027397 k( 221) = ( 0.1010101 0.1749546 1.3324279), wk = 0.0027397 k( 222) = ( 0.0909091 0.1574592 1.3324279), wk = 0.0027397 k( 223) = ( 0.0808081 0.1399637 1.3324279), wk = 0.0027397 k( 224) = ( 0.0707071 0.1224682 1.3324279), wk = 0.0027397 k( 225) = ( 0.0606061 0.1049728 1.3324279), wk = 0.0027397 k( 226) = ( 0.0505051 0.0874773 1.3324279), wk = 0.0027397 k( 227) = ( 0.0404040 0.0699819 1.3324279), wk = 0.0027397 k( 228) = ( 0.0303030 0.0524864 1.3324279), wk = 0.0027397 k( 229) = ( 0.0202020 0.0349909 1.3324279), wk = 0.0027397 k( 230) = ( 0.0101010 0.0174955 1.3324279), wk = 0.0027397 k( 231) = ( 0.0000000 0.0000000 1.3324279), wk = 0.0027397 k( 232) = ( 0.5000000 0.2886751 1.3324279), wk = 0.0027397 k( 233) = ( 0.5000000 0.2886751 1.3122396), wk = 0.0027397 k( 234) = ( 0.5000000 0.2886751 1.2920513), wk = 0.0027397 k( 235) = ( 0.5000000 0.2886751 1.2718630), wk = 0.0027397 k( 236) = ( 0.5000000 0.2886751 1.2516747), wk = 0.0027397 k( 237) = ( 0.5000000 0.2886751 1.2314864), wk = 0.0027397 k( 238) = ( 0.5000000 0.2886751 1.2112981), wk = 0.0027397 k( 239) = ( 0.5000000 0.2886751 1.1911098), wk = 0.0027397 k( 240) = ( 0.5000000 0.2886751 1.1709215), wk = 0.0027397 k( 241) = ( 0.5000000 0.2886751 1.1507332), wk = 0.0027397 k( 242) = ( 0.5000000 0.2886751 1.1305449), wk = 0.0027397 k( 243) = ( 0.5000000 0.2886751 1.1103566), wk = 0.0027397 k( 244) = ( 0.5000000 0.2886751 1.0901683), wk = 0.0027397 k( 245) = ( 0.5000000 0.2886751 1.0699800), wk = 0.0027397 k( 246) = ( 0.5000000 0.2886751 1.0497917), wk = 0.0027397 k( 247) = ( 0.5000000 0.2886751 1.0296034), wk = 0.0027397 k( 248) = ( 0.5000000 0.2886751 1.0094151), wk = 0.0027397 k( 249) = ( 0.5000000 0.2886751 0.9892268), wk = 0.0027397 k( 250) = ( 0.5000000 0.2886751 0.9690385), wk = 0.0027397 k( 251) = ( 0.5000000 0.2886751 0.9488502), wk = 0.0027397 k( 252) = ( 0.5000000 0.2886751 0.9286619), wk = 0.0027397 k( 253) = ( 0.5000000 0.2886751 0.9084736), wk = 0.0027397 k( 254) = ( 0.5000000 0.2886751 0.8882853), wk = 0.0027397 k( 255) = ( 0.5000000 0.2886751 0.8680970), wk = 0.0027397 k( 256) = ( 0.5000000 0.2886751 0.8479087), wk = 0.0027397 k( 257) = ( 0.5000000 0.2886751 0.8277204), wk = 0.0027397 k( 258) = ( 0.5000000 0.2886751 0.8075321), wk = 0.0027397 k( 259) = ( 0.5000000 0.2886751 0.7873438), wk = 0.0027397 k( 260) = ( 0.5000000 0.2886751 0.7671555), wk = 0.0027397 k( 261) = ( 0.5000000 0.2886751 0.7469672), wk = 0.0027397 k( 262) = ( 0.5000000 0.2886751 0.7267789), wk = 0.0027397 k( 263) = ( 0.5000000 0.2886751 0.7065906), wk = 0.0027397 k( 264) = ( 0.5000000 0.2886751 0.6864023), wk = 0.0027397 k( 265) = ( 0.5000000 0.2886751 0.6662140), wk = 0.0027397 k( 266) = ( 0.5000000 0.2886751 0.6460256), wk = 0.0027397 k( 267) = ( 0.5000000 0.2886751 0.6258373), wk = 0.0027397 k( 268) = ( 0.5000000 0.2886751 0.6056491), wk = 0.0027397 k( 269) = ( 0.5000000 0.2886751 0.5854608), wk = 0.0027397 k( 270) = ( 0.5000000 0.2886751 0.5652724), wk = 0.0027397 k( 271) = ( 0.5000000 0.2886751 0.5450841), wk = 0.0027397 k( 272) = ( 0.5000000 0.2886751 0.5248959), wk = 0.0027397 k( 273) = ( 0.5000000 0.2886751 0.5047075), wk = 0.0027397 k( 274) = ( 0.5000000 0.2886751 0.4845192), wk = 0.0027397 k( 275) = ( 0.5000000 0.2886751 0.4643309), wk = 0.0027397 k( 276) = ( 0.5000000 0.2886751 0.4441426), wk = 0.0027397 k( 277) = ( 0.5000000 0.2886751 0.4239543), wk = 0.0027397 k( 278) = ( 0.5000000 0.2886751 0.4037660), wk = 0.0027397 k( 279) = ( 0.5000000 0.2886751 0.3835777), wk = 0.0027397 k( 280) = ( 0.5000000 0.2886751 0.3633894), wk = 0.0027397 k( 281) = ( 0.5000000 0.2886751 0.3432011), wk = 0.0027397 k( 282) = ( 0.5000000 0.2886751 0.3230128), wk = 0.0027397 k( 283) = ( 0.5000000 0.2886751 0.3028245), wk = 0.0027397 k( 284) = ( 0.5000000 0.2886751 0.2826362), wk = 0.0027397 k( 285) = ( 0.5000000 0.2886751 0.2624479), wk = 0.0027397 k( 286) = ( 0.5000000 0.2886751 0.2422596), wk = 0.0027397 k( 287) = ( 0.5000000 0.2886751 0.2220713), wk = 0.0027397 k( 288) = ( 0.5000000 0.2886751 0.2018830), wk = 0.0027397 k( 289) = ( 0.5000000 0.2886751 0.1816947), wk = 0.0027397 k( 290) = ( 0.5000000 0.2886751 0.1615064), wk = 0.0027397 k( 291) = ( 0.5000000 0.2886751 0.1413181), wk = 0.0027397 k( 292) = ( 0.5000000 0.2886751 0.1211298), wk = 0.0027397 k( 293) = ( 0.5000000 0.2886751 0.1009415), wk = 0.0027397 k( 294) = ( 0.5000000 0.2886751 0.0807532), wk = 0.0027397 k( 295) = ( 0.5000000 0.2886751 0.0605649), wk = 0.0027397 k( 296) = ( 0.5000000 0.2886751 0.0403766), wk = 0.0027397 k( 297) = ( 0.5000000 0.2886751 0.0201883), wk = 0.0027397 k( 298) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027397 k( 299) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027397 k( 300) = ( 0.3333333 0.5773503 0.0201883), wk = 0.0027397 k( 301) = ( 0.3333333 0.5773503 0.0403766), wk = 0.0027397 k( 302) = ( 0.3333333 0.5773503 0.0605649), wk = 0.0027397 k( 303) = ( 0.3333333 0.5773503 0.0807532), wk = 0.0027397 k( 304) = ( 0.3333333 0.5773503 0.1009415), wk = 0.0027397 k( 305) = ( 0.3333333 0.5773503 0.1211298), wk = 0.0027397 k( 306) = ( 0.3333333 0.5773503 0.1413181), wk = 0.0027397 k( 307) = ( 0.3333333 0.5773503 0.1615064), wk = 0.0027397 k( 308) = ( 0.3333333 0.5773503 0.1816947), wk = 0.0027397 k( 309) = ( 0.3333333 0.5773503 0.2018830), wk = 0.0027397 k( 310) = ( 0.3333333 0.5773503 0.2220713), wk = 0.0027397 k( 311) = ( 0.3333333 0.5773503 0.2422596), wk = 0.0027397 k( 312) = ( 0.3333333 0.5773503 0.2624479), wk = 0.0027397 k( 313) = ( 0.3333333 0.5773503 0.2826362), wk = 0.0027397 k( 314) = ( 0.3333333 0.5773503 0.3028245), wk = 0.0027397 k( 315) = ( 0.3333333 0.5773503 0.3230128), wk = 0.0027397 k( 316) = ( 0.3333333 0.5773503 0.3432011), wk = 0.0027397 k( 317) = ( 0.3333333 0.5773503 0.3633894), wk = 0.0027397 k( 318) = ( 0.3333333 0.5773503 0.3835777), wk = 0.0027397 k( 319) = ( 0.3333333 0.5773503 0.4037660), wk = 0.0027397 k( 320) = ( 0.3333333 0.5773503 0.4239543), wk = 0.0027397 k( 321) = ( 0.3333333 0.5773503 0.4441426), wk = 0.0027397 k( 322) = ( 0.3333333 0.5773503 0.4643309), wk = 0.0027397 k( 323) = ( 0.3333333 0.5773503 0.4845192), wk = 0.0027397 k( 324) = ( 0.3333333 0.5773503 0.5047075), wk = 0.0027397 k( 325) = ( 0.3333333 0.5773503 0.5248959), wk = 0.0027397 k( 326) = ( 0.3333333 0.5773503 0.5450841), wk = 0.0027397 k( 327) = ( 0.3333333 0.5773503 0.5652724), wk = 0.0027397 k( 328) = ( 0.3333333 0.5773503 0.5854608), wk = 0.0027397 k( 329) = ( 0.3333333 0.5773503 0.6056491), wk = 0.0027397 k( 330) = ( 0.3333333 0.5773503 0.6258373), wk = 0.0027397 k( 331) = ( 0.3333333 0.5773503 0.6460256), wk = 0.0027397 k( 332) = ( 0.3333333 0.5773503 0.6662140), wk = 0.0027397 k( 333) = ( 0.3333333 0.5773503 0.6864023), wk = 0.0027397 k( 334) = ( 0.3333333 0.5773503 0.7065906), wk = 0.0027397 k( 335) = ( 0.3333333 0.5773503 0.7267789), wk = 0.0027397 k( 336) = ( 0.3333333 0.5773503 0.7469672), wk = 0.0027397 k( 337) = ( 0.3333333 0.5773503 0.7671555), wk = 0.0027397 k( 338) = ( 0.3333333 0.5773503 0.7873438), wk = 0.0027397 k( 339) = ( 0.3333333 0.5773503 0.8075321), wk = 0.0027397 k( 340) = ( 0.3333333 0.5773503 0.8277204), wk = 0.0027397 k( 341) = ( 0.3333333 0.5773503 0.8479087), wk = 0.0027397 k( 342) = ( 0.3333333 0.5773503 0.8680970), wk = 0.0027397 k( 343) = ( 0.3333333 0.5773503 0.8882853), wk = 0.0027397 k( 344) = ( 0.3333333 0.5773503 0.9084736), wk = 0.0027397 k( 345) = ( 0.3333333 0.5773503 0.9286619), wk = 0.0027397 k( 346) = ( 0.3333333 0.5773503 0.9488502), wk = 0.0027397 k( 347) = ( 0.3333333 0.5773503 0.9690385), wk = 0.0027397 k( 348) = ( 0.3333333 0.5773503 0.9892268), wk = 0.0027397 k( 349) = ( 0.3333333 0.5773503 1.0094151), wk = 0.0027397 k( 350) = ( 0.3333333 0.5773503 1.0296034), wk = 0.0027397 k( 351) = ( 0.3333333 0.5773503 1.0497917), wk = 0.0027397 k( 352) = ( 0.3333333 0.5773503 1.0699800), wk = 0.0027397 k( 353) = ( 0.3333333 0.5773503 1.0901683), wk = 0.0027397 k( 354) = ( 0.3333333 0.5773503 1.1103566), wk = 0.0027397 k( 355) = ( 0.3333333 0.5773503 1.1305449), wk = 0.0027397 k( 356) = ( 0.3333333 0.5773503 1.1507332), wk = 0.0027397 k( 357) = ( 0.3333333 0.5773503 1.1709215), wk = 0.0027397 k( 358) = ( 0.3333333 0.5773503 1.1911098), wk = 0.0027397 k( 359) = ( 0.3333333 0.5773503 1.2112981), wk = 0.0027397 k( 360) = ( 0.3333333 0.5773503 1.2314864), wk = 0.0027397 k( 361) = ( 0.3333333 0.5773503 1.2516747), wk = 0.0027397 k( 362) = ( 0.3333333 0.5773503 1.2718630), wk = 0.0027397 k( 363) = ( 0.3333333 0.5773503 1.2920513), wk = 0.0027397 k( 364) = ( 0.3333333 0.5773503 1.3122396), wk = 0.0027397 k( 365) = ( 0.3333333 0.5773503 1.3324279), wk = 0.0027397 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0172414 0.0000000 0.0000000), wk = 0.0027397 k( 3) = ( 0.0344828 0.0000000 0.0000000), wk = 0.0027397 k( 4) = ( 0.0517241 0.0000000 -0.0000000), wk = 0.0027397 k( 5) = ( 0.0689655 0.0000000 0.0000000), wk = 0.0027397 k( 6) = ( 0.0862069 0.0000000 -0.0000000), wk = 0.0027397 k( 7) = ( 0.1034483 0.0000000 -0.0000000), wk = 0.0027397 k( 8) = ( 0.1206897 0.0000000 0.0000000), wk = 0.0027397 k( 9) = ( 0.1379310 0.0000000 0.0000000), wk = 0.0027397 k( 10) = ( 0.1551724 0.0000000 -0.0000000), wk = 0.0027397 k( 11) = ( 0.1724138 0.0000000 -0.0000000), wk = 0.0027397 k( 12) = ( 0.1896552 0.0000000 0.0000000), wk = 0.0027397 k( 13) = ( 0.2068966 0.0000000 -0.0000000), wk = 0.0027397 k( 14) = ( 0.2241379 0.0000000 -0.0000000), wk = 0.0027397 k( 15) = ( 0.2413793 0.0000000 0.0000000), wk = 0.0027397 k( 16) = ( 0.2586207 0.0000000 0.0000000), wk = 0.0027397 k( 17) = ( 0.2758621 0.0000000 0.0000000), wk = 0.0027397 k( 18) = ( 0.2931034 0.0000000 0.0000000), wk = 0.0027397 k( 19) = ( 0.3103448 0.0000000 0.0000000), wk = 0.0027397 k( 20) = ( 0.3275862 0.0000000 0.0000000), wk = 0.0027397 k( 21) = ( 0.3448276 0.0000000 -0.0000000), wk = 0.0027397 k( 22) = ( 0.3620690 0.0000000 -0.0000000), wk = 0.0027397 k( 23) = ( 0.3793103 0.0000000 0.0000000), wk = 0.0027397 k( 24) = ( 0.3965517 0.0000000 0.0000000), wk = 0.0027397 k( 25) = ( 0.4137931 0.0000000 -0.0000000), wk = 0.0027397 k( 26) = ( 0.4310345 0.0000000 0.0000000), wk = 0.0027397 k( 27) = ( 0.4482759 0.0000000 -0.0000000), wk = 0.0027397 k( 28) = ( 0.4655172 0.0000000 -0.0000000), wk = 0.0027397 k( 29) = ( 0.4827586 0.0000000 0.0000000), wk = 0.0027397 k( 30) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027397 k( 31) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027397 k( 32) = ( 0.4901961 0.0196078 0.0000000), wk = 0.0027397 k( 33) = ( 0.4803922 0.0392157 0.0000000), wk = 0.0027397 k( 34) = ( 0.4705882 0.0588235 -0.0000000), wk = 0.0027397 k( 35) = ( 0.4607843 0.0784314 0.0000000), wk = 0.0027397 k( 36) = ( 0.4509804 0.0980392 -0.0000000), wk = 0.0027397 k( 37) = ( 0.4411765 0.1176471 -0.0000000), wk = 0.0027397 k( 38) = ( 0.4313726 0.1372549 -0.0000000), wk = 0.0027397 k( 39) = ( 0.4215686 0.1568628 0.0000000), wk = 0.0027397 k( 40) = ( 0.4117647 0.1764706 0.0000000), wk = 0.0027397 k( 41) = ( 0.4019608 0.1960784 0.0000000), wk = 0.0027397 k( 42) = ( 0.3921569 0.2156863 0.0000000), wk = 0.0027397 k( 43) = ( 0.3823529 0.2352941 0.0000000), wk = 0.0027397 k( 44) = ( 0.3725490 0.2549020 -0.0000000), wk = 0.0027397 k( 45) = ( 0.3627451 0.2745098 0.0000000), wk = 0.0027397 k( 46) = ( 0.3529412 0.2941177 -0.0000000), wk = 0.0027397 k( 47) = ( 0.3431373 0.3137255 0.0000000), wk = 0.0027397 k( 48) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027397 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027397 k( 50) = ( 0.3232323 0.3232323 -0.0000000), wk = 0.0027397 k( 51) = ( 0.3131313 0.3131313 -0.0000000), wk = 0.0027397 k( 52) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0027397 k( 53) = ( 0.2929293 0.2929293 -0.0000000), wk = 0.0027397 k( 54) = ( 0.2828283 0.2828283 0.0000000), wk = 0.0027397 k( 55) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0027397 k( 56) = ( 0.2626263 0.2626263 0.0000000), wk = 0.0027397 k( 57) = ( 0.2525252 0.2525252 0.0000000), wk = 0.0027397 k( 58) = ( 0.2424242 0.2424242 -0.0000000), wk = 0.0027397 k( 59) = ( 0.2323232 0.2323232 -0.0000000), wk = 0.0027397 k( 60) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0027397 k( 61) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0027397 k( 62) = ( 0.2020202 0.2020202 -0.0000000), wk = 0.0027397 k( 63) = ( 0.1919192 0.1919192 0.0000000), wk = 0.0027397 k( 64) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0027397 k( 65) = ( 0.1717172 0.1717172 0.0000000), wk = 0.0027397 k( 66) = ( 0.1616162 0.1616162 -0.0000000), wk = 0.0027397 k( 67) = ( 0.1515151 0.1515152 0.0000000), wk = 0.0027397 k( 68) = ( 0.1414141 0.1414141 0.0000000), wk = 0.0027397 k( 69) = ( 0.1313131 0.1313131 0.0000000), wk = 0.0027397 k( 70) = ( 0.1212121 0.1212121 -0.0000000), wk = 0.0027397 k( 71) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0027397 k( 72) = ( 0.1010101 0.1010101 -0.0000000), wk = 0.0027397 k( 73) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0027397 k( 74) = ( 0.0808081 0.0808081 -0.0000000), wk = 0.0027397 k( 75) = ( 0.0707071 0.0707071 0.0000000), wk = 0.0027397 k( 76) = ( 0.0606061 0.0606061 -0.0000000), wk = 0.0027397 k( 77) = ( 0.0505051 0.0505051 -0.0000000), wk = 0.0027397 k( 78) = ( 0.0404040 0.0404040 -0.0000000), wk = 0.0027397 k( 79) = ( 0.0303030 0.0303030 -0.0000000), wk = 0.0027397 k( 80) = ( 0.0202020 0.0202020 -0.0000000), wk = 0.0027397 k( 81) = ( 0.0101010 0.0101010 -0.0000000), wk = 0.0027397 k( 82) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 83) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 84) = ( 0.0000000 0.0000000 0.0075758), wk = 0.0027397 k( 85) = ( 0.0000000 0.0000000 0.0151515), wk = 0.0027397 k( 86) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0027397 k( 87) = ( 0.0000000 0.0000000 0.0303030), wk = 0.0027397 k( 88) = ( 0.0000000 0.0000000 0.0378788), wk = 0.0027397 k( 89) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0027397 k( 90) = ( 0.0000000 0.0000000 0.0530303), wk = 0.0027397 k( 91) = ( 0.0000000 0.0000000 0.0606061), wk = 0.0027397 k( 92) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0027397 k( 93) = ( 0.0000000 0.0000000 0.0757576), wk = 0.0027397 k( 94) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0027397 k( 95) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0027397 k( 96) = ( 0.0000000 0.0000000 0.0984848), wk = 0.0027397 k( 97) = ( 0.0000000 0.0000000 0.1060606), wk = 0.0027397 k( 98) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0027397 k( 99) = ( 0.0000000 0.0000000 0.1212121), wk = 0.0027397 k( 100) = ( 0.0000000 0.0000000 0.1287879), wk = 0.0027397 k( 101) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0027397 k( 102) = ( 0.0000000 0.0000000 0.1439394), wk = 0.0027397 k( 103) = ( 0.0000000 0.0000000 0.1515151), wk = 0.0027397 k( 104) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0027397 k( 105) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027397 k( 106) = ( 0.0000000 0.0000000 0.1742424), wk = 0.0027397 k( 107) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0027397 k( 108) = ( 0.0000000 0.0000000 0.1893939), wk = 0.0027397 k( 109) = ( 0.0000000 0.0000000 0.1969697), wk = 0.0027397 k( 110) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0027397 k( 111) = ( 0.0000000 0.0000000 0.2121212), wk = 0.0027397 k( 112) = ( 0.0000000 0.0000000 0.2196970), wk = 0.0027397 k( 113) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0027397 k( 114) = ( 0.0000000 0.0000000 0.2348485), wk = 0.0027397 k( 115) = ( 0.0000000 0.0000000 0.2424242), wk = 0.0027397 k( 116) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027397 k( 117) = ( 0.0000000 0.0000000 0.2575758), wk = 0.0027397 k( 118) = ( 0.0000000 0.0000000 0.2651515), wk = 0.0027397 k( 119) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0027397 k( 120) = ( 0.0000000 0.0000000 0.2803030), wk = 0.0027397 k( 121) = ( 0.0000000 0.0000000 0.2878788), wk = 0.0027397 k( 122) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0027397 k( 123) = ( 0.0000000 0.0000000 0.3030303), wk = 0.0027397 k( 124) = ( 0.0000000 0.0000000 0.3106061), wk = 0.0027397 k( 125) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0027397 k( 126) = ( 0.0000000 0.0000000 0.3257576), wk = 0.0027397 k( 127) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027397 k( 128) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0027397 k( 129) = ( 0.0000000 0.0000000 0.3484849), wk = 0.0027397 k( 130) = ( 0.0000000 0.0000000 0.3560606), wk = 0.0027397 k( 131) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0027397 k( 132) = ( 0.0000000 0.0000000 0.3712121), wk = 0.0027397 k( 133) = ( 0.0000000 0.0000000 0.3787879), wk = 0.0027397 k( 134) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0027397 k( 135) = ( 0.0000000 0.0000000 0.3939394), wk = 0.0027397 k( 136) = ( 0.0000000 0.0000000 0.4015151), wk = 0.0027397 k( 137) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0027397 k( 138) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0027397 k( 139) = ( 0.0000000 0.0000000 0.4242424), wk = 0.0027397 k( 140) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0027397 k( 141) = ( 0.0000000 0.0000000 0.4393939), wk = 0.0027397 k( 142) = ( 0.0000000 0.0000000 0.4469697), wk = 0.0027397 k( 143) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0027397 k( 144) = ( 0.0000000 0.0000000 0.4621212), wk = 0.0027397 k( 145) = ( 0.0000000 0.0000000 0.4696970), wk = 0.0027397 k( 146) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0027397 k( 147) = ( 0.0000000 0.0000000 0.4848485), wk = 0.0027397 k( 148) = ( 0.0000000 0.0000000 0.4924242), wk = 0.0027397 k( 149) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027397 k( 150) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027397 k( 151) = ( 0.0172414 0.0000000 0.5000000), wk = 0.0027397 k( 152) = ( 0.0344828 0.0000000 0.5000000), wk = 0.0027397 k( 153) = ( 0.0517241 0.0000000 0.5000000), wk = 0.0027397 k( 154) = ( 0.0689655 0.0000000 0.5000000), wk = 0.0027397 k( 155) = ( 0.0862069 0.0000000 0.5000000), wk = 0.0027397 k( 156) = ( 0.1034483 0.0000000 0.5000000), wk = 0.0027397 k( 157) = ( 0.1206897 0.0000000 0.5000000), wk = 0.0027397 k( 158) = ( 0.1379310 0.0000000 0.5000000), wk = 0.0027397 k( 159) = ( 0.1551724 0.0000000 0.5000000), wk = 0.0027397 k( 160) = ( 0.1724138 0.0000000 0.5000000), wk = 0.0027397 k( 161) = ( 0.1896552 0.0000000 0.5000000), wk = 0.0027397 k( 162) = ( 0.2068966 0.0000000 0.5000000), wk = 0.0027397 k( 163) = ( 0.2241379 0.0000000 0.5000000), wk = 0.0027397 k( 164) = ( 0.2413793 0.0000000 0.5000000), wk = 0.0027397 k( 165) = ( 0.2586207 0.0000000 0.5000000), wk = 0.0027397 k( 166) = ( 0.2758621 0.0000000 0.5000000), wk = 0.0027397 k( 167) = ( 0.2931034 0.0000000 0.5000000), wk = 0.0027397 k( 168) = ( 0.3103448 0.0000000 0.5000000), wk = 0.0027397 k( 169) = ( 0.3275862 0.0000000 0.5000000), wk = 0.0027397 k( 170) = ( 0.3448276 0.0000000 0.5000000), wk = 0.0027397 k( 171) = ( 0.3620690 0.0000000 0.5000000), wk = 0.0027397 k( 172) = ( 0.3793103 0.0000000 0.5000000), wk = 0.0027397 k( 173) = ( 0.3965517 0.0000000 0.5000000), wk = 0.0027397 k( 174) = ( 0.4137931 0.0000000 0.5000000), wk = 0.0027397 k( 175) = ( 0.4310345 0.0000000 0.5000000), wk = 0.0027397 k( 176) = ( 0.4482759 0.0000000 0.5000000), wk = 0.0027397 k( 177) = ( 0.4655172 0.0000000 0.5000000), wk = 0.0027397 k( 178) = ( 0.4827586 0.0000000 0.5000000), wk = 0.0027397 k( 179) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 180) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 181) = ( 0.4901961 0.0196078 0.5000000), wk = 0.0027397 k( 182) = ( 0.4803922 0.0392157 0.5000000), wk = 0.0027397 k( 183) = ( 0.4705882 0.0588235 0.5000000), wk = 0.0027397 k( 184) = ( 0.4607843 0.0784314 0.5000000), wk = 0.0027397 k( 185) = ( 0.4509804 0.0980392 0.5000000), wk = 0.0027397 k( 186) = ( 0.4411765 0.1176471 0.5000000), wk = 0.0027397 k( 187) = ( 0.4313726 0.1372549 0.5000000), wk = 0.0027397 k( 188) = ( 0.4215686 0.1568628 0.5000000), wk = 0.0027397 k( 189) = ( 0.4117647 0.1764706 0.5000000), wk = 0.0027397 k( 190) = ( 0.4019608 0.1960784 0.5000000), wk = 0.0027397 k( 191) = ( 0.3921569 0.2156863 0.5000000), wk = 0.0027397 k( 192) = ( 0.3823529 0.2352941 0.5000000), wk = 0.0027397 k( 193) = ( 0.3725490 0.2549020 0.5000000), wk = 0.0027397 k( 194) = ( 0.3627451 0.2745098 0.5000000), wk = 0.0027397 k( 195) = ( 0.3529412 0.2941177 0.5000000), wk = 0.0027397 k( 196) = ( 0.3431373 0.3137255 0.5000000), wk = 0.0027397 k( 197) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027397 k( 198) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027397 k( 199) = ( 0.3232323 0.3232323 0.5000000), wk = 0.0027397 k( 200) = ( 0.3131313 0.3131313 0.5000000), wk = 0.0027397 k( 201) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0027397 k( 202) = ( 0.2929293 0.2929293 0.5000000), wk = 0.0027397 k( 203) = ( 0.2828283 0.2828283 0.5000000), wk = 0.0027397 k( 204) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0027397 k( 205) = ( 0.2626263 0.2626263 0.5000000), wk = 0.0027397 k( 206) = ( 0.2525252 0.2525252 0.5000000), wk = 0.0027397 k( 207) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0027397 k( 208) = ( 0.2323232 0.2323232 0.5000000), wk = 0.0027397 k( 209) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0027397 k( 210) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0027397 k( 211) = ( 0.2020202 0.2020202 0.5000000), wk = 0.0027397 k( 212) = ( 0.1919192 0.1919192 0.5000000), wk = 0.0027397 k( 213) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0027397 k( 214) = ( 0.1717172 0.1717172 0.5000000), wk = 0.0027397 k( 215) = ( 0.1616162 0.1616162 0.5000000), wk = 0.0027397 k( 216) = ( 0.1515151 0.1515152 0.5000000), wk = 0.0027397 k( 217) = ( 0.1414141 0.1414141 0.5000000), wk = 0.0027397 k( 218) = ( 0.1313131 0.1313131 0.5000000), wk = 0.0027397 k( 219) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0027397 k( 220) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0027397 k( 221) = ( 0.1010101 0.1010101 0.5000000), wk = 0.0027397 k( 222) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0027397 k( 223) = ( 0.0808081 0.0808081 0.5000000), wk = 0.0027397 k( 224) = ( 0.0707071 0.0707071 0.5000000), wk = 0.0027397 k( 225) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0027397 k( 226) = ( 0.0505051 0.0505051 0.5000000), wk = 0.0027397 k( 227) = ( 0.0404040 0.0404040 0.5000000), wk = 0.0027397 k( 228) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0027397 k( 229) = ( 0.0202020 0.0202020 0.5000000), wk = 0.0027397 k( 230) = ( 0.0101010 0.0101010 0.5000000), wk = 0.0027397 k( 231) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027397 k( 232) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027397 k( 233) = ( 0.5000000 0.0000000 0.4924242), wk = 0.0027397 k( 234) = ( 0.5000000 0.0000000 0.4848485), wk = 0.0027397 k( 235) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0027397 k( 236) = ( 0.5000000 0.0000000 0.4696970), wk = 0.0027397 k( 237) = ( 0.5000000 0.0000000 0.4621212), wk = 0.0027397 k( 238) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0027397 k( 239) = ( 0.5000000 0.0000000 0.4469697), wk = 0.0027397 k( 240) = ( 0.5000000 0.0000000 0.4393939), wk = 0.0027397 k( 241) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0027397 k( 242) = ( 0.5000000 0.0000000 0.4242424), wk = 0.0027397 k( 243) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0027397 k( 244) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0027397 k( 245) = ( 0.5000000 0.0000000 0.4015152), wk = 0.0027397 k( 246) = ( 0.5000000 0.0000000 0.3939394), wk = 0.0027397 k( 247) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0027397 k( 248) = ( 0.5000000 0.0000000 0.3787879), wk = 0.0027397 k( 249) = ( 0.5000000 0.0000000 0.3712121), wk = 0.0027397 k( 250) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0027397 k( 251) = ( 0.5000000 0.0000000 0.3560606), wk = 0.0027397 k( 252) = ( 0.5000000 0.0000000 0.3484849), wk = 0.0027397 k( 253) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0027397 k( 254) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0027397 k( 255) = ( 0.5000000 0.0000000 0.3257576), wk = 0.0027397 k( 256) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0027397 k( 257) = ( 0.5000000 0.0000000 0.3106061), wk = 0.0027397 k( 258) = ( 0.5000000 0.0000000 0.3030303), wk = 0.0027397 k( 259) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0027397 k( 260) = ( 0.5000000 0.0000000 0.2878788), wk = 0.0027397 k( 261) = ( 0.5000000 0.0000000 0.2803030), wk = 0.0027397 k( 262) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0027397 k( 263) = ( 0.5000000 0.0000000 0.2651515), wk = 0.0027397 k( 264) = ( 0.5000000 0.0000000 0.2575758), wk = 0.0027397 k( 265) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0027397 k( 266) = ( 0.5000000 0.0000000 0.2424242), wk = 0.0027397 k( 267) = ( 0.5000000 0.0000000 0.2348485), wk = 0.0027397 k( 268) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0027397 k( 269) = ( 0.5000000 0.0000000 0.2196970), wk = 0.0027397 k( 270) = ( 0.5000000 0.0000000 0.2121212), wk = 0.0027397 k( 271) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0027397 k( 272) = ( 0.5000000 0.0000000 0.1969697), wk = 0.0027397 k( 273) = ( 0.5000000 0.0000000 0.1893939), wk = 0.0027397 k( 274) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0027397 k( 275) = ( 0.5000000 0.0000000 0.1742424), wk = 0.0027397 k( 276) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0027397 k( 277) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0027397 k( 278) = ( 0.5000000 0.0000000 0.1515151), wk = 0.0027397 k( 279) = ( 0.5000000 0.0000000 0.1439394), wk = 0.0027397 k( 280) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0027397 k( 281) = ( 0.5000000 0.0000000 0.1287879), wk = 0.0027397 k( 282) = ( 0.5000000 0.0000000 0.1212121), wk = 0.0027397 k( 283) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0027397 k( 284) = ( 0.5000000 0.0000000 0.1060606), wk = 0.0027397 k( 285) = ( 0.5000000 0.0000000 0.0984848), wk = 0.0027397 k( 286) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0027397 k( 287) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0027397 k( 288) = ( 0.5000000 0.0000000 0.0757576), wk = 0.0027397 k( 289) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0027397 k( 290) = ( 0.5000000 0.0000000 0.0606061), wk = 0.0027397 k( 291) = ( 0.5000000 0.0000000 0.0530303), wk = 0.0027397 k( 292) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0027397 k( 293) = ( 0.5000000 0.0000000 0.0378788), wk = 0.0027397 k( 294) = ( 0.5000000 0.0000000 0.0303030), wk = 0.0027397 k( 295) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0027397 k( 296) = ( 0.5000000 0.0000000 0.0151515), wk = 0.0027397 k( 297) = ( 0.5000000 0.0000000 0.0075758), wk = 0.0027397 k( 298) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027397 k( 299) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027397 k( 300) = ( 0.3333333 0.3333333 0.0075758), wk = 0.0027397 k( 301) = ( 0.3333333 0.3333333 0.0151515), wk = 0.0027397 k( 302) = ( 0.3333333 0.3333333 0.0227273), wk = 0.0027397 k( 303) = ( 0.3333333 0.3333333 0.0303030), wk = 0.0027397 k( 304) = ( 0.3333333 0.3333333 0.0378788), wk = 0.0027397 k( 305) = ( 0.3333333 0.3333333 0.0454546), wk = 0.0027397 k( 306) = ( 0.3333333 0.3333333 0.0530303), wk = 0.0027397 k( 307) = ( 0.3333333 0.3333333 0.0606061), wk = 0.0027397 k( 308) = ( 0.3333333 0.3333333 0.0681818), wk = 0.0027397 k( 309) = ( 0.3333333 0.3333333 0.0757576), wk = 0.0027397 k( 310) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0027397 k( 311) = ( 0.3333333 0.3333333 0.0909091), wk = 0.0027397 k( 312) = ( 0.3333333 0.3333333 0.0984849), wk = 0.0027397 k( 313) = ( 0.3333333 0.3333333 0.1060606), wk = 0.0027397 k( 314) = ( 0.3333333 0.3333333 0.1136364), wk = 0.0027397 k( 315) = ( 0.3333333 0.3333333 0.1212121), wk = 0.0027397 k( 316) = ( 0.3333333 0.3333333 0.1287879), wk = 0.0027397 k( 317) = ( 0.3333333 0.3333333 0.1363636), wk = 0.0027397 k( 318) = ( 0.3333333 0.3333333 0.1439394), wk = 0.0027397 k( 319) = ( 0.3333333 0.3333333 0.1515151), wk = 0.0027397 k( 320) = ( 0.3333333 0.3333333 0.1590909), wk = 0.0027397 k( 321) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027397 k( 322) = ( 0.3333333 0.3333333 0.1742424), wk = 0.0027397 k( 323) = ( 0.3333333 0.3333333 0.1818182), wk = 0.0027397 k( 324) = ( 0.3333333 0.3333333 0.1893939), wk = 0.0027397 k( 325) = ( 0.3333333 0.3333333 0.1969697), wk = 0.0027397 k( 326) = ( 0.3333333 0.3333333 0.2045454), wk = 0.0027397 k( 327) = ( 0.3333333 0.3333333 0.2121212), wk = 0.0027397 k( 328) = ( 0.3333333 0.3333333 0.2196970), wk = 0.0027397 k( 329) = ( 0.3333333 0.3333333 0.2272727), wk = 0.0027397 k( 330) = ( 0.3333333 0.3333333 0.2348485), wk = 0.0027397 k( 331) = ( 0.3333333 0.3333333 0.2424242), wk = 0.0027397 k( 332) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0027397 k( 333) = ( 0.3333333 0.3333333 0.2575758), wk = 0.0027397 k( 334) = ( 0.3333333 0.3333333 0.2651515), wk = 0.0027397 k( 335) = ( 0.3333333 0.3333333 0.2727273), wk = 0.0027397 k( 336) = ( 0.3333333 0.3333333 0.2803030), wk = 0.0027397 k( 337) = ( 0.3333333 0.3333333 0.2878788), wk = 0.0027397 k( 338) = ( 0.3333333 0.3333333 0.2954545), wk = 0.0027397 k( 339) = ( 0.3333333 0.3333333 0.3030303), wk = 0.0027397 k( 340) = ( 0.3333333 0.3333333 0.3106061), wk = 0.0027397 k( 341) = ( 0.3333333 0.3333333 0.3181818), wk = 0.0027397 k( 342) = ( 0.3333333 0.3333333 0.3257576), wk = 0.0027397 k( 343) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027397 k( 344) = ( 0.3333333 0.3333333 0.3409091), wk = 0.0027397 k( 345) = ( 0.3333333 0.3333333 0.3484849), wk = 0.0027397 k( 346) = ( 0.3333333 0.3333333 0.3560606), wk = 0.0027397 k( 347) = ( 0.3333333 0.3333333 0.3636364), wk = 0.0027397 k( 348) = ( 0.3333333 0.3333333 0.3712121), wk = 0.0027397 k( 349) = ( 0.3333333 0.3333333 0.3787879), wk = 0.0027397 k( 350) = ( 0.3333333 0.3333333 0.3863636), wk = 0.0027397 k( 351) = ( 0.3333333 0.3333333 0.3939394), wk = 0.0027397 k( 352) = ( 0.3333333 0.3333333 0.4015151), wk = 0.0027397 k( 353) = ( 0.3333333 0.3333333 0.4090909), wk = 0.0027397 k( 354) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0027397 k( 355) = ( 0.3333333 0.3333333 0.4242424), wk = 0.0027397 k( 356) = ( 0.3333333 0.3333333 0.4318182), wk = 0.0027397 k( 357) = ( 0.3333333 0.3333333 0.4393939), wk = 0.0027397 k( 358) = ( 0.3333333 0.3333333 0.4469697), wk = 0.0027397 k( 359) = ( 0.3333333 0.3333333 0.4545454), wk = 0.0027397 k( 360) = ( 0.3333333 0.3333333 0.4621212), wk = 0.0027397 k( 361) = ( 0.3333333 0.3333333 0.4696970), wk = 0.0027397 k( 362) = ( 0.3333333 0.3333333 0.4772727), wk = 0.0027397 k( 363) = ( 0.3333333 0.3333333 0.4848485), wk = 0.0027397 k( 364) = ( 0.3333333 0.3333333 0.4924242), wk = 0.0027397 k( 365) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027397 Dense grid: 56733 G-vectors FFT dimensions: ( 72, 72, 27) Smooth grid: 22447 G-vectors FFT dimensions: ( 54, 54, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 180, 40) NL pseudopotentials 0.13 Mb ( 90, 98) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1774) G-vector shells 0.01 Mb ( 859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 180, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 98, 2, 40) Check: negative/imaginary core charge= -0.000010 0.000000 The potential is recalculated from file : ./C3N4.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.5 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.4 secs Computing kpt #: 10 total cpu time spent up to now is 5.8 secs Computing kpt #: 11 total cpu time spent up to now is 6.2 secs Computing kpt #: 12 total cpu time spent up to now is 6.7 secs Computing kpt #: 13 total cpu time spent up to now is 7.1 secs Computing kpt #: 14 total cpu time spent up to now is 7.6 secs Computing kpt #: 15 total cpu time spent up to now is 8.0 secs Computing kpt #: 16 total cpu time spent up to now is 8.4 secs Computing kpt #: 17 total cpu time spent up to now is 8.9 secs Computing kpt #: 18 total cpu time spent up to now is 9.4 secs Computing kpt #: 19 total cpu time spent up to now is 9.8 secs Computing kpt #: 20 total cpu time spent up to now is 10.3 secs Computing kpt #: 21 total cpu time spent up to now is 10.7 secs Computing kpt #: 22 total cpu time spent up to now is 11.1 secs Computing kpt #: 23 total cpu time spent up to now is 11.6 secs Computing kpt #: 24 total cpu time spent up to now is 12.0 secs Computing kpt #: 25 total cpu time spent up to now is 12.4 secs Computing kpt #: 26 total cpu time spent up to now is 12.9 secs Computing kpt #: 27 total cpu time spent up to now is 13.3 secs Computing kpt #: 28 total cpu time spent up to now is 13.7 secs Computing kpt #: 29 total cpu time spent up to now is 14.1 secs Computing kpt #: 30 total cpu time spent up to now is 14.5 secs Computing kpt #: 31 total cpu time spent up to now is 15.0 secs Computing kpt #: 32 total cpu time spent up to now is 15.4 secs Computing kpt #: 33 total cpu time spent up to now is 15.8 secs Computing kpt #: 34 total cpu time spent up to now is 16.3 secs Computing kpt #: 35 total cpu time spent up to now is 16.7 secs Computing kpt #: 36 total cpu time spent up to now is 17.1 secs Computing kpt #: 37 total cpu time spent up to now is 17.6 secs Computing kpt #: 38 total cpu time spent up to now is 18.0 secs Computing kpt #: 39 total cpu time spent up to now is 18.4 secs Computing kpt #: 40 total cpu time spent up to now is 18.9 secs Computing kpt #: 41 total cpu time spent up to now is 19.3 secs Computing kpt #: 42 total cpu time spent up to now is 19.7 secs Computing kpt #: 43 total cpu time spent up to now is 20.2 secs Computing kpt #: 44 total cpu time spent up to now is 20.6 secs Computing kpt #: 45 total cpu time spent up to now is 21.0 secs Computing kpt #: 46 total cpu time spent up to now is 21.5 secs Computing kpt #: 47 total cpu time spent up to now is 21.9 secs Computing kpt #: 48 total cpu time spent up to now is 22.3 secs Computing kpt #: 49 total cpu time spent up to now is 22.7 secs Computing kpt #: 50 total cpu time spent up to now is 23.1 secs Computing kpt #: 51 total cpu time spent up to now is 23.6 secs Computing kpt #: 52 total cpu time spent up to now is 24.0 secs Computing kpt #: 53 total cpu time spent up to now is 24.4 secs Computing kpt #: 54 total cpu time spent up to now is 24.8 secs Computing kpt #: 55 total cpu time spent up to now is 25.3 secs Computing kpt #: 56 total cpu time spent up to now is 25.7 secs Computing kpt #: 57 total cpu time spent up to now is 26.1 secs Computing kpt #: 58 total cpu time spent up to now is 26.6 secs Computing kpt #: 59 total cpu time spent up to now is 27.0 secs Computing kpt #: 60 total cpu time spent up to now is 27.5 secs Computing kpt #: 61 total cpu time spent up to now is 27.9 secs Computing kpt #: 62 total cpu time spent up to now is 28.3 secs Computing kpt #: 63 total cpu time spent up to now is 28.8 secs Computing kpt #: 64 total cpu time spent up to now is 29.2 secs Computing kpt #: 65 total cpu time spent up to now is 29.6 secs Computing kpt #: 66 total cpu time spent up to now is 30.1 secs Computing kpt #: 67 total cpu time spent up to now is 30.5 secs Computing kpt #: 68 total cpu time spent up to now is 31.0 secs Computing kpt #: 69 total cpu time spent up to now is 31.4 secs Computing kpt #: 70 total cpu time spent up to now is 31.9 secs Computing kpt #: 71 total cpu time spent up to now is 32.3 secs Computing kpt #: 72 total cpu time spent up to now is 32.7 secs Computing kpt #: 73 total cpu time spent up to now is 33.2 secs Computing kpt #: 74 total cpu time spent up to now is 33.6 secs Computing kpt #: 75 total cpu time spent up to now is 34.1 secs Computing kpt #: 76 total cpu time spent up to now is 34.5 secs Computing kpt #: 77 total cpu time spent up to now is 35.0 secs Computing kpt #: 78 total cpu time spent up to now is 35.4 secs Computing kpt #: 79 total cpu time spent up to now is 35.9 secs Computing kpt #: 80 total cpu time spent up to now is 36.3 secs Computing kpt #: 81 total cpu time spent up to now is 36.7 secs Computing kpt #: 82 total cpu time spent up to now is 37.2 secs Computing kpt #: 83 total cpu time spent up to now is 37.6 secs Computing kpt #: 84 total cpu time spent up to now is 38.0 secs Computing kpt #: 85 total cpu time spent up to now is 38.5 secs Computing kpt #: 86 total cpu time spent up to now is 38.9 secs Computing kpt #: 87 total cpu time spent up to now is 39.3 secs Computing kpt #: 88 total cpu time spent up to now is 39.8 secs Computing kpt #: 89 total cpu time spent up to now is 40.2 secs Computing kpt #: 90 total cpu time spent up to now is 40.7 secs Computing kpt #: 91 total cpu time spent up to now is 41.1 secs Computing kpt #: 92 total cpu time spent up to now is 41.5 secs Computing kpt #: 93 total cpu time spent up to now is 42.0 secs Computing kpt #: 94 total cpu time spent up to now is 42.4 secs Computing kpt #: 95 total cpu time spent up to now is 42.8 secs Computing kpt #: 96 total cpu time spent up to now is 43.3 secs Computing kpt #: 97 total cpu time spent up to now is 43.7 secs Computing kpt #: 98 total cpu time spent up to now is 44.1 secs Computing kpt #: 99 total cpu time spent up to now is 44.6 secs Computing kpt #: 100 total cpu time spent up to now is 45.0 secs Computing kpt #: 101 total cpu time spent up to now is 45.5 secs Computing kpt #: 102 total cpu time spent up to now is 45.9 secs Computing kpt #: 103 total cpu time spent up to now is 46.3 secs Computing kpt #: 104 total cpu time spent up to now is 46.8 secs Computing kpt #: 105 total cpu time spent up to now is 47.2 secs Computing kpt #: 106 total cpu time spent up to now is 47.7 secs Computing kpt #: 107 total cpu time spent up to now is 48.1 secs Computing kpt #: 108 total cpu time spent up to now is 48.5 secs Computing kpt #: 109 total cpu time spent up to now is 49.0 secs Computing kpt #: 110 total cpu time spent up to now is 49.4 secs Computing kpt #: 111 total cpu time spent up to now is 49.9 secs Computing kpt #: 112 total cpu time spent up to now is 50.3 secs Computing kpt #: 113 total cpu time spent up to now is 50.8 secs Computing kpt #: 114 total cpu time spent up to now is 51.2 secs Computing kpt #: 115 total cpu time spent up to now is 51.7 secs Computing kpt #: 116 total cpu time spent up to now is 52.1 secs Computing kpt #: 117 total cpu time spent up to now is 52.5 secs Computing kpt #: 118 total cpu time spent up to now is 53.0 secs Computing kpt #: 119 total cpu time spent up to now is 53.5 secs Computing kpt #: 120 total cpu time spent up to now is 53.9 secs Computing kpt #: 121 total cpu time spent up to now is 54.4 secs Computing kpt #: 122 total cpu time spent up to now is 54.8 secs Computing kpt #: 123 total cpu time spent up to now is 55.2 secs Computing kpt #: 124 total cpu time spent up to now is 55.6 secs Computing kpt #: 125 total cpu time spent up to now is 56.0 secs Computing kpt #: 126 total cpu time spent up to now is 56.5 secs Computing kpt #: 127 total cpu time spent up to now is 56.9 secs Computing kpt #: 128 total cpu time spent up to now is 57.3 secs Computing kpt #: 129 total cpu time spent up to now is 57.7 secs Computing kpt #: 130 total cpu time spent up to now is 58.1 secs Computing kpt #: 131 total cpu time spent up to now is 58.5 secs Computing kpt #: 132 total cpu time spent up to now is 58.9 secs Computing kpt #: 133 total cpu time spent up to now is 59.3 secs Computing kpt #: 134 total cpu time spent up to now is 59.8 secs Computing kpt #: 135 total cpu time spent up to now is 60.2 secs Computing kpt #: 136 total cpu time spent up to now is 60.6 secs Computing kpt #: 137 total cpu time spent up to now is 61.0 secs Computing kpt #: 138 total cpu time spent up to now is 61.4 secs Computing kpt #: 139 total cpu time spent up to now is 61.8 secs Computing kpt #: 140 total cpu time spent up to now is 62.2 secs Computing kpt #: 141 total cpu time spent up to now is 62.5 secs Computing kpt #: 142 total cpu time spent up to now is 62.9 secs Computing kpt #: 143 total cpu time spent up to now is 63.3 secs Computing kpt #: 144 total cpu time spent up to now is 63.7 secs Computing kpt #: 145 total cpu time spent up to now is 64.1 secs Computing kpt #: 146 total cpu time spent up to now is 64.5 secs Computing kpt #: 147 total cpu time spent up to now is 64.8 secs Computing kpt #: 148 total cpu time spent up to now is 65.2 secs Computing kpt #: 149 total cpu time spent up to now is 65.6 secs Computing kpt #: 150 total cpu time spent up to now is 66.0 secs Computing kpt #: 151 total cpu time spent up to now is 66.4 secs Computing kpt #: 152 total cpu time spent up to now is 66.7 secs Computing kpt #: 153 total cpu time spent up to now is 67.1 secs Computing kpt #: 154 total cpu time spent up to now is 67.5 secs Computing kpt #: 155 total cpu time spent up to now is 67.9 secs Computing kpt #: 156 total cpu time spent up to now is 68.3 secs Computing kpt #: 157 total cpu time spent up to now is 68.7 secs Computing kpt #: 158 total cpu time spent up to now is 69.0 secs Computing kpt #: 159 total cpu time spent up to now is 69.4 secs Computing kpt #: 160 total cpu time spent up to now is 69.8 secs Computing kpt #: 161 total cpu time spent up to now is 70.2 secs Computing kpt #: 162 total cpu time spent up to now is 70.6 secs Computing kpt #: 163 total cpu time spent up to now is 71.0 secs Computing kpt #: 164 total cpu time spent up to now is 71.4 secs Computing kpt #: 165 total cpu time spent up to now is 71.8 secs Computing kpt #: 166 total cpu time spent up to now is 72.2 secs Computing kpt #: 167 total cpu time spent up to now is 72.6 secs Computing kpt #: 168 total cpu time spent up to now is 73.0 secs Computing kpt #: 169 total cpu time spent up to now is 73.4 secs Computing kpt #: 170 total cpu time spent up to now is 73.8 secs Computing kpt #: 171 total cpu time spent up to now is 74.1 secs Computing kpt #: 172 total cpu time spent up to now is 74.5 secs Computing kpt #: 173 total cpu time spent up to now is 74.9 secs Computing kpt #: 174 total cpu time spent up to now is 75.3 secs Computing kpt #: 175 total cpu time spent up to now is 75.7 secs Computing kpt #: 176 total cpu time spent up to now is 76.1 secs Computing kpt #: 177 total cpu time spent up to now is 76.5 secs Computing kpt #: 178 total cpu time spent up to now is 76.9 secs Computing kpt #: 179 total cpu time spent up to now is 77.3 secs Computing kpt #: 180 total cpu time spent up to now is 77.7 secs Computing kpt #: 181 total cpu time spent up to now is 78.1 secs Computing kpt #: 182 total cpu time spent up to now is 78.5 secs Computing kpt #: 183 total cpu time spent up to now is 78.9 secs Computing kpt #: 184 total cpu time spent up to now is 79.3 secs Computing kpt #: 185 total cpu time spent up to now is 79.7 secs Computing kpt #: 186 total cpu time spent up to now is 80.1 secs Computing kpt #: 187 total cpu time spent up to now is 80.5 secs Computing kpt #: 188 total cpu time spent up to now is 80.9 secs Computing kpt #: 189 total cpu time spent up to now is 81.3 secs Computing kpt #: 190 total cpu time spent up to now is 81.7 secs Computing kpt #: 191 total cpu time spent up to now is 82.1 secs Computing kpt #: 192 total cpu time spent up to now is 82.5 secs Computing kpt #: 193 total cpu time spent up to now is 82.9 secs Computing kpt #: 194 total cpu time spent up to now is 83.4 secs Computing kpt #: 195 total cpu time spent up to now is 83.7 secs Computing kpt #: 196 total cpu time spent up to now is 84.1 secs Computing kpt #: 197 total cpu time spent up to now is 84.5 secs Computing kpt #: 198 total cpu time spent up to now is 84.9 secs Computing kpt #: 199 total cpu time spent up to now is 85.3 secs Computing kpt #: 200 total cpu time spent up to now is 85.7 secs Computing kpt #: 201 total cpu time spent up to now is 86.1 secs Computing kpt #: 202 total cpu time spent up to now is 86.5 secs Computing kpt #: 203 total cpu time spent up to now is 87.0 secs Computing kpt #: 204 total cpu time spent up to now is 87.4 secs Computing kpt #: 205 total cpu time spent up to now is 87.8 secs Computing kpt #: 206 total cpu time spent up to now is 88.2 secs Computing kpt #: 207 total cpu time spent up to now is 88.6 secs Computing kpt #: 208 total cpu time spent up to now is 89.0 secs Computing kpt #: 209 total cpu time spent up to now is 89.4 secs Computing kpt #: 210 total cpu time spent up to now is 89.8 secs Computing kpt #: 211 total cpu time spent up to now is 90.2 secs Computing kpt #: 212 total cpu time spent up to now is 90.6 secs Computing kpt #: 213 total cpu time spent up to now is 91.0 secs Computing kpt #: 214 total cpu time spent up to now is 91.4 secs Computing kpt #: 215 total cpu time spent up to now is 91.8 secs Computing kpt #: 216 total cpu time spent up to now is 92.2 secs Computing kpt #: 217 total cpu time spent up to now is 92.5 secs Computing kpt #: 218 total cpu time spent up to now is 92.9 secs Computing kpt #: 219 total cpu time spent up to now is 93.3 secs Computing kpt #: 220 total cpu time spent up to now is 93.7 secs Computing kpt #: 221 total cpu time spent up to now is 94.1 secs Computing kpt #: 222 total cpu time spent up to now is 94.5 secs Computing kpt #: 223 total cpu time spent up to now is 94.9 secs Computing kpt #: 224 total cpu time spent up to now is 95.2 secs Computing kpt #: 225 total cpu time spent up to now is 95.6 secs Computing kpt #: 226 total cpu time spent up to now is 96.0 secs Computing kpt #: 227 total cpu time spent up to now is 96.4 secs Computing kpt #: 228 total cpu time spent up to now is 96.8 secs Computing kpt #: 229 total cpu time spent up to now is 97.2 secs Computing kpt #: 230 total cpu time spent up to now is 97.5 secs Computing kpt #: 231 total cpu time spent up to now is 97.9 secs Computing kpt #: 232 total cpu time spent up to now is 98.3 secs Computing kpt #: 233 total cpu time spent up to now is 98.7 secs Computing kpt #: 234 total cpu time spent up to now is 99.1 secs Computing kpt #: 235 total cpu time spent up to now is 99.5 secs Computing kpt #: 236 total cpu time spent up to now is 99.9 secs Computing kpt #: 237 total cpu time spent up to now is 100.3 secs Computing kpt #: 238 total cpu time spent up to now is 100.8 secs Computing kpt #: 239 total cpu time spent up to now is 101.2 secs Computing kpt #: 240 total cpu time spent up to now is 101.6 secs Computing kpt #: 241 total cpu time spent up to now is 102.0 secs Computing kpt #: 242 total cpu time spent up to now is 102.5 secs Computing kpt #: 243 total cpu time spent up to now is 102.9 secs Computing kpt #: 244 total cpu time spent up to now is 103.4 secs Computing kpt #: 245 total cpu time spent up to now is 103.8 secs Computing kpt #: 246 total cpu time spent up to now is 104.2 secs Computing kpt #: 247 total cpu time spent up to now is 104.7 secs Computing kpt #: 248 total cpu time spent up to now is 105.2 secs Computing kpt #: 249 total cpu time spent up to now is 105.6 secs Computing kpt #: 250 total cpu time spent up to now is 106.1 secs Computing kpt #: 251 total cpu time spent up to now is 106.5 secs Computing kpt #: 252 total cpu time spent up to now is 107.0 secs Computing kpt #: 253 total cpu time spent up to now is 107.5 secs Computing kpt #: 254 total cpu time spent up to now is 107.9 secs Computing kpt #: 255 total cpu time spent up to now is 108.4 secs Computing kpt #: 256 total cpu time spent up to now is 108.8 secs Computing kpt #: 257 total cpu time spent up to now is 109.3 secs Computing kpt #: 258 total cpu time spent up to now is 109.7 secs Computing kpt #: 259 total cpu time spent up to now is 110.2 secs Computing kpt #: 260 total cpu time spent up to now is 110.6 secs Computing kpt #: 261 total cpu time spent up to now is 111.0 secs Computing kpt #: 262 total cpu time spent up to now is 111.5 secs Computing kpt #: 263 total cpu time spent up to now is 111.9 secs Computing kpt #: 264 total cpu time spent up to now is 112.3 secs Computing kpt #: 265 total cpu time spent up to now is 112.8 secs Computing kpt #: 266 total cpu time spent up to now is 113.2 secs Computing kpt #: 267 total cpu time spent up to now is 113.7 secs Computing kpt #: 268 total cpu time spent up to now is 114.1 secs Computing kpt #: 269 total cpu time spent up to now is 114.5 secs Computing kpt #: 270 total cpu time spent up to now is 114.9 secs Computing kpt #: 271 total cpu time spent up to now is 115.4 secs Computing kpt #: 272 total cpu time spent up to now is 115.8 secs Computing kpt #: 273 total cpu time spent up to now is 116.3 secs Computing kpt #: 274 total cpu time spent up to now is 116.7 secs Computing kpt #: 275 total cpu time spent up to now is 117.1 secs Computing kpt #: 276 total cpu time spent up to now is 117.6 secs Computing kpt #: 277 total cpu time spent up to now is 118.0 secs Computing kpt #: 278 total cpu time spent up to now is 118.4 secs Computing kpt #: 279 total cpu time spent up to now is 118.8 secs Computing kpt #: 280 total cpu time spent up to now is 119.3 secs Computing kpt #: 281 total cpu time spent up to now is 119.7 secs Computing kpt #: 282 total cpu time spent up to now is 120.2 secs Computing kpt #: 283 total cpu time spent up to now is 120.6 secs Computing kpt #: 284 total cpu time spent up to now is 121.0 secs Computing kpt #: 285 total cpu time spent up to now is 121.4 secs Computing kpt #: 286 total cpu time spent up to now is 121.9 secs Computing kpt #: 287 total cpu time spent up to now is 122.3 secs Computing kpt #: 288 total cpu time spent up to now is 122.7 secs Computing kpt #: 289 total cpu time spent up to now is 123.2 secs Computing kpt #: 290 total cpu time spent up to now is 123.6 secs Computing kpt #: 291 total cpu time spent up to now is 124.0 secs Computing kpt #: 292 total cpu time spent up to now is 124.5 secs Computing kpt #: 293 total cpu time spent up to now is 124.9 secs Computing kpt #: 294 total cpu time spent up to now is 125.3 secs Computing kpt #: 295 total cpu time spent up to now is 125.8 secs Computing kpt #: 296 total cpu time spent up to now is 126.2 secs Computing kpt #: 297 total cpu time spent up to now is 126.6 secs Computing kpt #: 298 total cpu time spent up to now is 127.0 secs Computing kpt #: 299 total cpu time spent up to now is 127.5 secs Computing kpt #: 300 total cpu time spent up to now is 127.9 secs Computing kpt #: 301 total cpu time spent up to now is 128.3 secs Computing kpt #: 302 total cpu time spent up to now is 128.7 secs Computing kpt #: 303 total cpu time spent up to now is 129.1 secs Computing kpt #: 304 total cpu time spent up to now is 129.6 secs Computing kpt #: 305 total cpu time spent up to now is 130.0 secs Computing kpt #: 306 total cpu time spent up to now is 130.4 secs Computing kpt #: 307 total cpu time spent up to now is 130.8 secs Computing kpt #: 308 total cpu time spent up to now is 131.3 secs Computing kpt #: 309 total cpu time spent up to now is 131.7 secs Computing kpt #: 310 total cpu time spent up to now is 132.1 secs Computing kpt #: 311 total cpu time spent up to now is 132.6 secs Computing kpt #: 312 total cpu time spent up to now is 133.0 secs Computing kpt #: 313 total cpu time spent up to now is 133.4 secs Computing kpt #: 314 total cpu time spent up to now is 133.8 secs Computing kpt #: 315 total cpu time spent up to now is 134.3 secs Computing kpt #: 316 total cpu time spent up to now is 134.7 secs Computing kpt #: 317 total cpu time spent up to now is 135.1 secs Computing kpt #: 318 total cpu time spent up to now is 135.6 secs Computing kpt #: 319 total cpu time spent up to now is 136.0 secs Computing kpt #: 320 total cpu time spent up to now is 136.4 secs Computing kpt #: 321 total cpu time spent up to now is 136.9 secs Computing kpt #: 322 total cpu time spent up to now is 137.3 secs Computing kpt #: 323 total cpu time spent up to now is 137.7 secs Computing kpt #: 324 total cpu time spent up to now is 138.1 secs Computing kpt #: 325 total cpu time spent up to now is 138.6 secs Computing kpt #: 326 total cpu time spent up to now is 139.0 secs Computing kpt #: 327 total cpu time spent up to now is 139.4 secs Computing kpt #: 328 total cpu time spent up to now is 139.8 secs Computing kpt #: 329 total cpu time spent up to now is 140.3 secs Computing kpt #: 330 total cpu time spent up to now is 140.7 secs Computing kpt #: 331 total cpu time spent up to now is 141.2 secs Computing kpt #: 332 total cpu time spent up to now is 141.6 secs Computing kpt #: 333 total cpu time spent up to now is 142.0 secs Computing kpt #: 334 total cpu time spent up to now is 142.5 secs Computing kpt #: 335 total cpu time spent up to now is 142.9 secs Computing kpt #: 336 total cpu time spent up to now is 143.4 secs Computing kpt #: 337 total cpu time spent up to now is 143.8 secs Computing kpt #: 338 total cpu time spent up to now is 144.3 secs Computing kpt #: 339 total cpu time spent up to now is 144.7 secs Computing kpt #: 340 total cpu time spent up to now is 145.1 secs Computing kpt #: 341 total cpu time spent up to now is 145.6 secs Computing kpt #: 342 total cpu time spent up to now is 146.0 secs Computing kpt #: 343 total cpu time spent up to now is 146.5 secs Computing kpt #: 344 total cpu time spent up to now is 146.9 secs Computing kpt #: 345 total cpu time spent up to now is 147.4 secs Computing kpt #: 346 total cpu time spent up to now is 147.8 secs Computing kpt #: 347 total cpu time spent up to now is 148.3 secs Computing kpt #: 348 total cpu time spent up to now is 148.7 secs Computing kpt #: 349 total cpu time spent up to now is 149.2 secs Computing kpt #: 350 total cpu time spent up to now is 149.7 secs Computing kpt #: 351 total cpu time spent up to now is 150.2 secs Computing kpt #: 352 total cpu time spent up to now is 150.6 secs Computing kpt #: 353 total cpu time spent up to now is 151.1 secs Computing kpt #: 354 total cpu time spent up to now is 151.5 secs Computing kpt #: 355 total cpu time spent up to now is 151.9 secs Computing kpt #: 356 total cpu time spent up to now is 152.4 secs Computing kpt #: 357 total cpu time spent up to now is 152.8 secs Computing kpt #: 358 total cpu time spent up to now is 153.2 secs Computing kpt #: 359 total cpu time spent up to now is 153.6 secs Computing kpt #: 360 total cpu time spent up to now is 154.0 secs Computing kpt #: 361 total cpu time spent up to now is 154.4 secs Computing kpt #: 362 total cpu time spent up to now is 154.8 secs Computing kpt #: 363 total cpu time spent up to now is 155.2 secs Computing kpt #: 364 total cpu time spent up to now is 155.6 secs Computing kpt #: 365 total cpu time spent up to now is 156.0 secs ethr = 3.13E-11, avg # of iterations = 15.2 total cpu time spent up to now is 156.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2799 PWs) bands (ev): -14.5061 -14.5061 -13.8164 -13.8164 -13.8164 -13.8164 -11.1150 -11.1150 -5.7460 -5.7460 -5.7455 -5.7455 -5.5076 -5.5076 -1.4709 -1.4709 -1.0138 -1.0138 -1.0087 -1.0087 -0.5471 -0.5471 0.5192 0.5192 0.5204 0.5204 2.8563 2.8563 2.8636 2.8636 3.2162 3.2162 3.6770 3.6770 3.6771 3.6771 4.4185 4.4185 4.6192 4.6192 k = 0.0172 0.0100-0.0000 ( 2791 PWs) bands (ev): -14.5056 -14.5056 -13.8168 -13.8168 -13.8167 -13.8167 -11.1150 -11.1150 -5.7515 -5.7515 -5.7442 -5.7442 -5.5010 -5.5010 -1.4785 -1.4785 -1.0139 -1.0137 -1.0069 -1.0068 -0.5489 -0.5489 0.5202 0.5202 0.5255 0.5256 2.8548 2.8549 2.8624 2.8625 3.2166 3.2166 3.6768 3.6768 3.6770 3.6770 4.4148 4.4148 4.6194 4.6194 k = 0.0345 0.0199-0.0000 ( 2782 PWs) bands (ev): -14.5041 -14.5041 -13.8180 -13.8180 -13.8175 -13.8175 -11.1151 -11.1151 -5.7669 -5.7669 -5.7394 -5.7394 -5.4828 -5.4828 -1.5000 -1.5000 -1.0177 -1.0173 -0.9996 -0.9992 -0.5532 -0.5532 0.5218 0.5218 0.5420 0.5420 2.8485 2.8492 2.8601 2.8607 3.2175 3.2175 3.6760 3.6760 3.6767 3.6767 4.4041 4.4041 4.6198 4.6198 k = 0.0517 0.0299-0.0000 ( 2780 PWs) bands (ev): -14.5017 -14.5017 -13.8199 -13.8199 -13.8188 -13.8188 -11.1153 -11.1153 -5.7889 -5.7888 -5.7315 -5.7315 -5.4563 -5.4563 -1.5327 -1.5327 -1.0255 -1.0248 -0.9914 -0.9907 -0.5567 -0.5567 0.5243 0.5243 0.5681 0.5681 2.8366 2.8378 2.8581 2.8592 3.2189 3.2189 3.6745 3.6745 3.6761 3.6761 4.3877 4.3877 4.6203 4.6203 k = 0.0690 0.0398-0.0000 ( 2780 PWs) bands (ev): -14.4982 -14.4982 -13.8227 -13.8227 -13.8205 -13.8205 -11.1156 -11.1156 -5.8144 -5.8143 -5.7205 -5.7205 -5.4244 -5.4244 -1.5735 -1.5734 -1.0374 -1.0363 -0.9881 -0.9871 -0.5551 -0.5551 0.5277 0.5277 0.6022 0.6022 2.8196 2.8212 2.8561 2.8577 3.2210 3.2210 3.6725 3.6725 3.6753 3.6753 4.3669 4.3669 4.6210 4.6210 k = 0.0862 0.0498-0.0000 ( 2788 PWs) bands (ev): -14.4939 -14.4939 -13.8263 -13.8263 -13.8228 -13.8227 -11.1159 -11.1159 -5.8416 -5.8416 -5.7066 -5.7065 -5.3891 -5.3891 -1.6197 -1.6196 -1.0544 -1.0528 -0.9933 -0.9918 -0.5444 -0.5444 0.5321 0.5322 0.6424 0.6424 2.7980 2.7999 2.8538 2.8558 3.2235 3.2235 3.6697 3.6697 3.6742 3.6742 4.3435 4.3436 4.6217 4.6217 k = 0.1034 0.0597-0.0000 ( 2788 PWs) bands (ev): -14.4885 -14.4885 -13.8308 -13.8308 -13.8254 -13.8253 -11.1163 -11.1163 -5.8694 -5.8694 -5.6897 -5.6897 -5.3515 -5.3515 -1.6694 -1.6693 -1.0783 -1.0763 -1.0068 -1.0048 -0.5229 -0.5229 0.5375 0.5375 0.6869 0.6870 2.7720 2.7742 2.8513 2.8536 3.2267 3.2267 3.6665 3.6665 3.6730 3.6730 4.3192 4.3193 4.6228 4.6228 k = 0.1207 0.0697-0.0000 ( 2794 PWs) bands (ev): -14.4823 -14.4823 -13.8361 -13.8361 -13.8283 -13.8283 -11.1167 -11.1167 -5.8972 -5.8972 -5.6701 -5.6700 -5.3124 -5.3124 -1.7214 -1.7212 -1.1112 -1.1088 -1.0254 -1.0232 -0.4914 -0.4914 0.5438 0.5438 0.7341 0.7342 2.7419 2.7446 2.8485 2.8512 3.2304 3.2304 3.6627 3.6627 3.6715 3.6715 4.2951 4.2952 4.6239 4.6239 k = 0.1379 0.0796-0.0000 ( 2794 PWs) bands (ev): -14.4751 -14.4751 -13.8423 -13.8423 -13.8316 -13.8315 -11.1171 -11.1171 -5.9245 -5.9245 -5.6479 -5.6478 -5.2722 -5.2722 -1.7746 -1.7744 -1.1532 -1.1508 -1.0461 -1.0437 -0.4522 -0.4522 0.5510 0.5511 0.7825 0.7827 2.7084 2.7113 2.8456 2.8486 3.2347 3.2347 3.6583 3.6583 3.6700 3.6700 4.2722 4.2725 4.6252 4.6253 k = 0.1552 0.0896-0.0000 ( 2798 PWs) bands (ev): -14.4670 -14.4670 -13.8494 -13.8493 -13.8351 -13.8350 -11.1175 -11.1175 -5.9510 -5.9510 -5.6233 -5.6232 -5.2315 -5.2314 -1.8285 -1.8282 -1.2031 -1.2006 -1.0674 -1.0652 -0.4074 -0.4074 0.5591 0.5591 0.8309 0.8312 2.6718 2.6750 2.8425 2.8457 3.2395 3.2395 3.6534 3.6534 3.6683 3.6683 4.2514 4.2517 4.6267 4.6267 k = 0.1724 0.0995-0.0000 ( 2802 PWs) bands (ev): -14.4581 -14.4581 -13.8573 -13.8573 -13.8387 -13.8387 -11.1180 -11.1180 -5.9766 -5.9766 -5.5965 -5.5964 -5.1903 -5.1903 -1.8826 -1.8823 -1.2582 -1.2558 -1.0895 -1.0873 -0.3589 -0.3589 0.5680 0.5681 0.8783 0.8786 2.6327 2.6361 2.8394 2.8429 3.2447 3.2447 3.6480 3.6480 3.6664 3.6664 4.2330 4.2334 4.6282 4.6283 k = 0.1897 0.1095-0.0000 ( 2808 PWs) bands (ev): -14.4482 -14.4482 -13.8662 -13.8661 -13.8426 -13.8426 -11.1184 -11.1184 -6.0011 -6.0010 -5.5677 -5.5676 -5.1491 -5.1491 -1.9366 -1.9362 -1.3164 -1.3142 -1.1124 -1.1104 -0.3081 -0.3080 0.5777 0.5777 0.9237 0.9241 2.5917 2.5953 2.8364 2.8401 3.2505 3.2505 3.6420 3.6420 3.6645 3.6645 4.2173 4.2178 4.6299 4.6299 k = 0.2069 0.1195-0.0000 ( 2804 PWs) bands (ev): -14.4376 -14.4376 -13.8759 -13.8759 -13.8465 -13.8465 -11.1188 -11.1188 -6.0244 -6.0244 -5.5372 -5.5371 -5.1080 -5.1080 -1.9903 -1.9899 -1.3760 -1.3737 -1.1363 -1.1344 -0.2559 -0.2558 0.5880 0.5881 0.9663 0.9669 2.5494 2.5532 2.8336 2.8375 3.2567 3.2567 3.6356 3.6356 3.6625 3.6625 4.2045 4.2050 4.6316 4.6316 k = 0.2241 0.1294-0.0000 ( 2798 PWs) bands (ev): -14.4262 -14.4262 -13.8864 -13.8864 -13.8504 -13.8504 -11.1192 -11.1192 -6.0465 -6.0464 -5.5053 -5.5052 -5.0673 -5.0673 -2.0436 -2.0431 -1.4354 -1.4332 -1.1613 -1.1594 -0.2030 -0.2029 0.5990 0.5991 1.0054 1.0061 2.5066 2.5105 2.8312 2.8352 3.2634 3.2634 3.6288 3.6288 3.6605 3.6605 4.1944 4.1950 4.6334 4.6334 k = 0.2414 0.1394-0.0000 ( 2804 PWs) bands (ev): -14.4140 -14.4140 -13.8979 -13.8978 -13.8544 -13.8544 -11.1196 -11.1195 -6.0673 -6.0672 -5.4724 -5.4723 -5.0271 -5.0271 -2.0964 -2.0958 -1.4935 -1.4913 -1.1872 -1.1854 -0.1500 -0.1499 0.6105 0.6106 1.0404 1.0411 2.4638 2.4679 2.8292 2.8332 3.2704 3.2704 3.6214 3.6214 3.6584 3.6584 4.1870 4.1877 4.6352 4.6352 k = 0.2586 0.1493-0.0000 ( 2800 PWs) bands (ev): -14.4011 -14.4011 -13.9100 -13.9100 -13.8583 -13.8583 -11.1199 -11.1199 -6.0868 -6.0867 -5.4387 -5.4386 -4.9877 -4.9876 -2.1486 -2.1480 -1.5492 -1.5470 -1.2139 -1.2122 -0.0973 -0.0971 0.6224 0.6225 1.0706 1.0715 2.4219 2.4260 2.8278 2.8319 3.2779 3.2779 3.6138 3.6138 3.6564 3.6564 4.1820 4.1827 4.6370 4.6371 k = 0.2759 0.1593-0.0000 ( 2800 PWs) bands (ev): -14.3875 -14.3875 -13.9230 -13.9230 -13.8622 -13.8621 -11.1201 -11.1201 -6.1049 -6.1049 -5.4046 -5.4045 -4.9492 -4.9491 -2.2001 -2.1995 -1.6018 -1.5996 -1.2412 -1.2396 -0.0452 -0.0450 0.6345 0.6346 1.0957 1.0968 2.3813 2.3854 2.8271 2.8311 3.2856 3.2856 3.6058 3.6058 3.6544 3.6544 4.1792 4.1799 4.6389 4.6389 k = 0.2931 0.1692-0.0000 ( 2800 PWs) bands (ev): -14.3733 -14.3733 -13.9366 -13.9366 -13.8659 -13.8659 -11.1203 -11.1203 -6.1217 -6.1217 -5.3706 -5.3705 -4.9118 -4.9118 -2.2509 -2.2503 -1.6506 -1.6485 -1.2690 -1.2673 0.0060 0.0062 0.6468 0.6470 1.1154 1.1166 2.3427 2.3469 2.8270 2.8309 3.2937 3.2937 3.5975 3.5975 3.6525 3.6525 4.1781 4.1789 4.6407 4.6407 k = 0.3103 0.1792-0.0000 ( 2802 PWs) bands (ev): -14.3586 -14.3586 -13.9510 -13.9509 -13.8694 -13.8694 -11.1205 -11.1205 -6.1371 -6.1371 -5.3371 -5.3370 -4.8758 -4.8757 -2.3007 -2.3000 -1.6951 -1.6930 -1.2968 -1.2952 0.0560 0.0563 0.6591 0.6593 1.1296 1.1308 2.3066 2.3107 2.8277 2.8315 3.3019 3.3019 3.5889 3.5889 3.6506 3.6506 4.1787 4.1794 4.6424 4.6424 k = 0.3276 0.1891-0.0000 ( 2806 PWs) bands (ev): -14.3433 -14.3433 -13.9658 -13.9658 -13.8728 -13.8728 -11.1206 -11.1206 -6.1512 -6.1512 -5.3045 -5.3044 -4.8414 -4.8413 -2.3492 -2.3485 -1.7349 -1.7329 -1.3244 -1.3229 0.1046 0.1048 0.6714 0.6715 1.1382 1.1395 2.2735 2.2775 2.8291 2.8327 3.3103 3.3103 3.5802 3.5802 3.6488 3.6488 4.1804 4.1812 4.6440 4.6441 k = 0.3448 0.1991-0.0000 ( 2812 PWs) bands (ev): -14.3276 -14.3276 -13.9812 -13.9812 -13.8759 -13.8759 -11.1207 -11.1207 -6.1639 -6.1639 -5.2733 -5.2732 -4.8087 -4.8087 -2.3960 -2.3954 -1.7699 -1.7680 -1.3514 -1.3500 0.1513 0.1516 0.6833 0.6835 1.1415 1.1428 2.2436 2.2473 2.8311 2.8345 3.3187 3.3187 3.5715 3.5715 3.6471 3.6471 4.1831 4.1838 4.6456 4.6456 k = 0.3621 0.2090-0.0000 ( 2812 PWs) bands (ev): -14.3116 -14.3116 -13.9970 -13.9969 -13.8788 -13.8788 -11.1208 -11.1208 -6.1752 -6.1752 -5.2438 -5.2437 -4.7782 -4.7781 -2.4405 -2.4399 -1.8000 -1.7982 -1.3774 -1.3760 0.1959 0.1963 0.6948 0.6950 1.1399 1.1412 2.2171 2.2206 2.8337 2.8368 3.3272 3.3272 3.5628 3.5628 3.6455 3.6455 4.1864 4.1871 4.6471 4.6471 k = 0.3793 0.2190-0.0000 ( 2814 PWs) bands (ev): -14.2954 -14.2954 -14.0130 -14.0130 -13.8814 -13.8814 -11.1208 -11.1208 -6.1852 -6.1852 -5.2167 -5.2166 -4.7500 -4.7499 -2.4822 -2.4817 -1.8255 -1.8238 -1.4020 -1.4007 0.2379 0.2383 0.7057 0.7060 1.1342 1.1354 2.1940 2.1973 2.8367 2.8394 3.3355 3.3355 3.5542 3.5542 3.6441 3.6441 4.1901 4.1907 4.6484 4.6484 k = 0.3966 0.2289-0.0000 ( 2806 PWs) bands (ev): -14.2791 -14.2791 -14.0291 -14.0291 -13.8837 -13.8837 -11.1208 -11.1208 -6.1938 -6.1938 -5.1922 -5.1921 -4.7245 -4.7244 -2.5204 -2.5199 -1.8463 -1.8448 -1.4246 -1.4235 0.2768 0.2771 0.7160 0.7163 1.1252 1.1264 2.1746 2.1774 2.8398 2.8422 3.3436 3.3436 3.5460 3.5460 3.6429 3.6429 4.1939 4.1944 4.6497 4.6497 k = 0.4138 0.2389-0.0000 ( 2798 PWs) bands (ev): -14.2631 -14.2631 -14.0451 -14.0450 -13.8857 -13.8857 -11.1208 -11.1208 -6.2011 -6.2011 -5.1708 -5.1707 -4.7020 -4.7020 -2.5543 -2.5538 -1.8629 -1.8616 -1.4449 -1.4439 0.3118 0.3122 0.7253 0.7256 1.1141 1.1151 2.1585 2.1610 2.8430 2.8450 3.3511 3.3511 3.5383 3.5383 3.6418 3.6418 4.1975 4.1979 4.6507 4.6507 k = 0.4310 0.2489-0.0000 ( 2800 PWs) bands (ev): -14.2475 -14.2475 -14.0605 -14.0605 -13.8873 -13.8873 -11.1208 -11.1208 -6.2071 -6.2071 -5.1528 -5.1527 -4.6830 -4.6830 -2.5832 -2.5829 -1.8758 -1.8747 -1.4624 -1.4616 0.3422 0.3426 0.7336 0.7338 1.1021 1.1029 2.1456 2.1476 2.8459 2.8475 3.3579 3.3579 3.5313 3.5313 3.6409 3.6409 4.2007 4.2011 4.6516 4.6516 k = 0.4483 0.2588-0.0000 ( 2806 PWs) bands (ev): -14.2331 -14.2331 -14.0749 -14.0749 -13.8886 -13.8886 -11.1208 -11.1208 -6.2117 -6.2117 -5.1385 -5.1384 -4.6678 -4.6678 -2.6065 -2.6063 -1.8852 -1.8844 -1.4765 -1.4759 0.3672 0.3675 0.7405 0.7407 1.0905 1.0912 2.1358 2.1373 2.8484 2.8496 3.3636 3.3636 3.5254 3.5254 3.6402 3.6402 4.2034 4.2037 4.6522 4.6522 k = 0.4655 0.2688-0.0000 ( 2800 PWs) bands (ev): -14.2207 -14.2207 -14.0872 -14.0872 -13.8895 -13.8895 -11.1208 -11.1208 -6.2150 -6.2150 -5.1281 -5.1280 -4.6566 -4.6566 -2.6236 -2.6234 -1.8916 -1.8910 -1.4869 -1.4865 0.3859 0.3861 0.7457 0.7459 1.0810 1.0815 2.1290 2.1300 2.8504 2.8513 3.3681 3.3681 3.5209 3.5209 3.6398 3.6398 4.2055 4.2057 4.6528 4.6528 k = 0.4828 0.2787-0.0000 ( 2804 PWs) bands (ev): -14.2119 -14.2119 -14.0960 -14.0960 -13.8901 -13.8901 -11.1208 -11.1208 -6.2170 -6.2170 -5.1218 -5.1218 -4.6498 -4.6498 -2.6341 -2.6340 -1.8952 -1.8950 -1.4933 -1.4931 0.3975 0.3976 0.7491 0.7492 1.0747 1.0749 2.1251 2.1256 2.8517 2.8521 3.3709 3.3709 3.5180 3.5180 3.6394 3.6395 4.2067 4.2068 4.6531 4.6531 k = 0.5000 0.2887-0.0000 ( 2802 PWs) bands (ev): -14.2087 -14.2087 -14.0992 -14.0992 -13.8903 -13.8903 -11.1208 -11.1208 -6.2176 -6.2176 -5.1196 -5.1196 -4.6475 -4.6475 -2.6375 -2.6375 -1.8963 -1.8963 -1.4953 -1.4953 0.4015 0.4015 0.7503 0.7503 1.0726 1.0726 2.1240 2.1240 2.8523 2.8523 3.3719 3.3719 3.5170 3.5170 3.6393 3.6393 4.2072 4.2072 4.6532 4.6532 k = 0.5000 0.2887-0.0000 ( 2802 PWs) bands (ev): -14.2087 -14.2087 -14.0992 -14.0992 -13.8903 -13.8903 -11.1208 -11.1208 -6.2176 -6.2176 -5.1196 -5.1196 -4.6475 -4.6475 -2.6375 -2.6375 -1.8963 -1.8963 -1.4953 -1.4953 0.4015 0.4015 0.7503 0.7503 1.0726 1.0726 2.1240 2.1240 2.8523 2.8523 3.3719 3.3719 3.5170 3.5170 3.6393 3.6393 4.2072 4.2072 4.6532 4.6532 k = 0.4902 0.3057-0.0000 ( 2798 PWs) bands (ev): -14.2084 -14.2084 -14.0990 -14.0990 -13.8909 -13.8909 -11.1207 -11.1207 -6.2182 -6.2182 -5.1178 -5.1177 -4.6478 -4.6478 -2.6372 -2.6371 -1.9069 -1.9064 -1.4847 -1.4841 0.3976 0.3980 0.7460 0.7464 1.0758 1.0766 2.1256 2.1264 2.8523 2.8533 3.3721 3.3721 3.5170 3.5170 3.6391 3.6391 4.2066 4.2072 4.6532 4.6532 k = 0.4804 0.3226-0.0000 ( 2794 PWs) bands (ev): -14.2075 -14.2074 -14.0983 -14.0983 -13.8928 -13.8928 -11.1206 -11.1206 -6.2199 -6.2198 -5.1121 -5.1120 -4.6486 -4.6485 -2.6363 -2.6361 -1.9351 -1.9342 -1.4552 -1.4541 0.3868 0.3875 0.7339 0.7348 1.0859 1.0874 2.1311 2.1327 2.8533 2.8553 3.3727 3.3727 3.5171 3.5171 3.6383 3.6383 4.2054 4.2064 4.6534 4.6534 k = 0.4706 0.3396-0.0000 ( 2792 PWs) bands (ev): -14.2059 -14.2059 -14.0971 -14.0971 -13.8959 -13.8959 -11.1204 -11.1204 -6.2226 -6.2225 -5.1029 -5.1027 -4.6499 -4.6499 -2.6346 -2.6343 -1.9751 -1.9739 -1.4127 -1.4113 0.3695 0.3707 0.7152 0.7163 1.1016 1.1037 2.1401 2.1425 2.8552 2.8581 3.3736 3.3736 3.5172 3.5172 3.6369 3.6369 4.2035 4.2051 4.6536 4.6536 k = 0.4608 0.3566-0.0000 ( 2790 PWs) bands (ev): -14.2037 -14.2037 -14.0955 -14.0955 -13.9002 -13.9002 -11.1201 -11.1201 -6.2262 -6.2260 -5.0902 -5.0900 -4.6518 -4.6518 -2.6322 -2.6319 -2.0217 -2.0204 -1.3625 -1.3608 0.3470 0.3484 0.6910 0.6923 1.1213 1.1239 2.1521 2.1552 2.8580 2.8619 3.3749 3.3749 3.5174 3.5174 3.6352 3.6352 4.2010 4.2031 4.6539 4.6539 k = 0.4510 0.3736-0.0000 ( 2788 PWs) bands (ev): -14.2009 -14.2009 -14.0935 -14.0935 -13.9056 -13.9056 -11.1198 -11.1198 -6.2305 -6.2304 -5.0744 -5.0742 -4.6543 -4.6542 -2.6292 -2.6287 -2.0717 -2.0703 -1.3080 -1.3061 0.3203 0.3220 0.6626 0.6641 1.1435 1.1466 2.1662 2.1700 2.8615 2.8664 3.3765 3.3765 3.5176 3.5176 3.6329 3.6329 4.1982 4.2008 4.6542 4.6543 k = 0.4412 0.3906-0.0000 ( 2784 PWs) bands (ev): -14.1976 -14.1976 -14.0910 -14.0910 -13.9122 -13.9122 -11.1194 -11.1194 -6.2354 -6.2352 -5.0559 -5.0556 -4.6574 -4.6572 -2.6255 -2.6249 -2.1229 -2.1215 -1.2513 -1.2494 0.2907 0.2927 0.6311 0.6326 1.1671 1.1706 2.1819 2.1863 2.8659 2.8716 3.3785 3.3785 3.5178 3.5178 3.6303 3.6303 4.1950 4.1981 4.6547 4.6547 k = 0.4314 0.4075-0.0000 ( 2792 PWs) bands (ev): -14.1937 -14.1937 -14.0882 -14.0882 -13.9198 -13.9198 -11.1190 -11.1190 -6.2407 -6.2405 -5.0351 -5.0348 -4.6610 -4.6609 -2.6211 -2.6205 -2.1741 -2.1727 -1.1943 -1.1923 0.2593 0.2615 0.5975 0.5991 1.1910 1.1947 2.1982 2.2032 2.8708 2.8773 3.3807 3.3807 3.5180 3.5180 3.6274 3.6274 4.1916 4.1951 4.6551 4.6551 k = 0.4216 0.4245-0.0000 ( 2798 PWs) bands (ev): -14.1893 -14.1893 -14.0850 -14.0850 -13.9283 -13.9282 -11.1185 -11.1185 -6.2462 -6.2459 -5.0125 -5.0121 -4.6653 -4.6652 -2.6161 -2.6154 -2.2243 -2.2229 -1.1380 -1.1359 0.2274 0.2298 0.5629 0.5643 1.2142 1.2183 2.2145 2.2200 2.8761 2.8834 3.3831 3.3831 3.5181 3.5181 3.6242 3.6242 4.1881 4.1921 4.6555 4.6556 k = 0.4118 0.4415-0.0000 ( 2802 PWs) bands (ev): -14.1845 -14.1845 -14.0815 -14.0815 -13.9375 -13.9375 -11.1181 -11.1181 -6.2516 -6.2514 -4.9886 -4.9881 -4.6702 -4.6701 -2.6104 -2.6096 -2.2728 -2.2714 -1.0837 -1.0816 0.1962 0.1988 0.5279 0.5293 1.2363 1.2406 2.2302 2.2360 2.8818 2.8898 3.3857 3.3858 3.5180 3.5180 3.6210 3.6210 4.1848 4.1891 4.6560 4.6561 k = 0.4020 0.4585-0.0000 ( 2798 PWs) bands (ev): -14.1792 -14.1792 -14.0777 -14.0777 -13.9474 -13.9474 -11.1177 -11.1177 -6.2569 -6.2566 -4.9639 -4.9634 -4.6758 -4.6756 -2.6039 -2.6031 -2.3189 -2.3175 -1.0324 -1.0302 0.1667 0.1696 0.4936 0.4948 1.2568 1.2613 2.2448 2.2509 2.8875 2.8961 3.3886 3.3886 3.5179 3.5179 3.6177 3.6178 4.1817 4.1863 4.6566 4.6567 k = 0.3922 0.4755-0.0000 ( 2798 PWs) bands (ev): -14.1737 -14.1737 -14.0739 -14.0739 -13.9577 -13.9577 -11.1173 -11.1173 -6.2618 -6.2615 -4.9391 -4.9385 -4.6819 -4.6818 -2.5968 -2.5959 -2.3621 -2.3608 -0.9853 -0.9831 0.1402 0.1433 0.4606 0.4617 1.2751 1.2798 2.2577 2.2642 2.8931 2.9022 3.3915 3.3915 3.5176 3.5176 3.6146 3.6147 4.1788 4.1838 4.6571 4.6572 k = 0.3824 0.4924-0.0000 ( 2802 PWs) bands (ev): -14.1679 -14.1679 -14.0700 -14.0700 -13.9681 -13.9681 -11.1169 -11.1169 -6.2662 -6.2659 -4.9150 -4.9143 -4.6885 -4.6885 -2.5890 -2.5880 -2.4019 -2.4006 -0.9436 -0.9414 0.1178 0.1211 0.4297 0.4306 1.2910 1.2958 2.2689 2.2755 2.8982 2.9078 3.3944 3.3944 3.5170 3.5170 3.6118 3.6118 4.1764 4.1816 4.6576 4.6576 k = 0.3725 0.5094-0.0000 ( 2804 PWs) bands (ev): -14.1622 -14.1621 -14.0665 -14.0665 -13.9782 -13.9782 -11.1166 -11.1166 -6.2700 -6.2697 -4.8924 -4.8916 -4.6954 -4.6954 -2.5804 -2.5794 -2.4377 -2.4364 -0.9085 -0.9062 0.1003 0.1039 0.4017 0.4025 1.3042 1.3092 2.2779 2.2847 2.9028 2.9128 3.3971 3.3971 3.5163 3.5163 3.6093 3.6093 4.1744 4.1798 4.6579 4.6580 k = 0.3627 0.5264-0.0000 ( 2802 PWs) bands (ev): -14.1567 -14.1566 -14.0635 -14.0635 -13.9873 -13.9873 -11.1163 -11.1163 -6.2731 -6.2728 -4.8723 -4.8715 -4.7022 -4.7022 -2.5712 -2.5701 -2.4691 -2.4678 -0.8808 -0.8785 0.0883 0.0922 0.3777 0.3782 1.3145 1.3196 2.2849 2.2917 2.9067 2.9169 3.3995 3.3995 3.5155 3.5155 3.6072 3.6073 4.1730 4.1785 4.6583 4.6583 k = 0.3529 0.5434-0.0000 ( 2805 PWs) bands (ev): -14.1518 -14.1518 -14.0614 -14.0614 -13.9947 -13.9947 -11.1161 -11.1161 -6.2754 -6.2751 -4.8561 -4.8552 -4.7083 -4.7082 -2.5613 -2.5602 -2.4953 -2.4940 -0.8612 -0.8590 0.0815 0.0856 0.3586 0.3589 1.3220 1.3271 2.2897 2.2966 2.9095 2.9199 3.4015 3.4015 3.5147 3.5147 3.6058 3.6058 4.1720 4.1777 4.6585 4.6586 k = 0.3431 0.5604-0.0000 ( 2805 PWs) bands (ev): -14.1483 -14.1482 -14.0606 -14.0606 -13.9994 -13.9993 -11.1160 -11.1160 -6.2768 -6.2765 -4.8453 -4.8444 -4.7125 -4.7123 -2.5515 -2.5504 -2.5152 -2.5139 -0.8499 -0.8476 0.0790 0.0833 0.3460 0.3461 1.3264 1.3316 2.2925 2.2994 2.9113 2.9218 3.4029 3.4029 3.5140 3.5140 3.6049 3.6049 4.1715 4.1772 4.6587 4.6588 k = 0.3333 0.5774-0.0000 ( 2793 PWs) bands (ev): -14.1469 -14.1468 -14.0605 -14.0605 -14.0009 -14.0009 -11.1160 -11.1160 -6.2772 -6.2769 -4.8415 -4.8406 -4.7140 -4.7138 -2.5460 -2.5449 -2.5242 -2.5229 -0.8462 -0.8440 0.0787 0.0831 0.3415 0.3415 1.3279 1.3332 2.2935 2.3004 2.9119 2.9224 3.4034 3.4034 3.5138 3.5138 3.6047 3.6047 4.1714 4.1771 4.6589 4.6589 k = 0.3333 0.5774-0.0000 ( 2793 PWs) bands (ev): -14.1469 -14.1468 -14.0605 -14.0605 -14.0009 -14.0009 -11.1160 -11.1160 -6.2772 -6.2769 -4.8415 -4.8406 -4.7140 -4.7138 -2.5460 -2.5449 -2.5242 -2.5229 -0.8462 -0.8440 0.0787 0.0831 0.3415 0.3415 1.3279 1.3332 2.2935 2.3004 2.9119 2.9224 3.4034 3.4034 3.5138 3.5138 3.6047 3.6047 4.1714 4.1771 4.6589 4.6589 k = 0.3232 0.5599-0.0000 ( 2795 PWs) bands (ev): -14.1487 -14.1486 -14.0601 -14.0601 -13.9995 -13.9995 -11.1160 -11.1160 -6.2767 -6.2764 -4.8455 -4.8446 -4.7126 -4.7124 -2.5499 -2.5488 -2.5164 -2.5151 -0.8496 -0.8474 0.0782 0.0825 0.3467 0.3468 1.3264 1.3316 2.2926 2.2995 2.9113 2.9218 3.4028 3.4028 3.5141 3.5141 3.6049 3.6049 4.1715 4.1772 4.6587 4.6588 k = 0.3131 0.5424-0.0000 ( 2807 PWs) bands (ev): -14.1543 -14.1543 -14.0578 -14.0578 -13.9957 -13.9957 -11.1162 -11.1161 -6.2751 -6.2748 -4.8568 -4.8559 -4.7095 -4.7094 -2.5530 -2.5519 -2.5017 -2.5004 -0.8589 -0.8567 0.0756 0.0796 0.3623 0.3627 1.3219 1.3270 2.2901 2.2970 2.9094 2.9198 3.4010 3.4010 3.5153 3.5153 3.6058 3.6058 4.1718 4.1774 4.6585 4.6586 k = 0.3030 0.5249-0.0000 ( 2811 PWs) bands (ev): -14.1635 -14.1635 -14.0533 -14.0533 -13.9904 -13.9904 -11.1163 -11.1163 -6.2725 -6.2722 -4.8739 -4.8731 -4.7063 -4.7063 -2.5511 -2.5499 -2.4837 -2.4825 -0.8725 -0.8703 0.0703 0.0739 0.3874 0.3881 1.3147 1.3198 2.2865 2.2934 2.9062 2.9165 3.3978 3.3978 3.5175 3.5175 3.6071 3.6071 4.1722 4.1777 4.6582 4.6582 k = 0.2929 0.5074-0.0000 ( 2819 PWs) bands (ev): -14.1756 -14.1756 -14.0467 -14.0467 -13.9841 -13.9840 -11.1166 -11.1166 -6.2687 -6.2684 -4.8957 -4.8950 -4.7046 -4.7046 -2.5438 -2.5426 -2.4628 -2.4616 -0.8890 -0.8867 0.0623 0.0655 0.4197 0.4207 1.3050 1.3100 2.2821 2.2890 2.9019 2.9120 3.3934 3.3934 3.5206 3.5206 3.6089 3.6089 4.1725 4.1779 4.6576 4.6577 k = 0.2828 0.4899-0.0000 ( 2811 PWs) bands (ev): -14.1897 -14.1897 -14.0385 -14.0385 -13.9770 -13.9770 -11.1169 -11.1169 -6.2638 -6.2635 -4.9214 -4.9207 -4.7053 -4.7052 -2.5314 -2.5302 -2.4384 -2.4373 -0.9071 -0.9048 0.0525 0.0554 0.4567 0.4580 1.2934 1.2982 2.2773 2.2842 2.8968 2.9066 3.3878 3.3879 3.5248 3.5248 3.6111 3.6111 4.1728 4.1780 4.6570 4.6571 k = 0.2727 0.4724-0.0000 ( 2809 PWs) bands (ev): -14.2051 -14.2051 -14.0292 -14.0292 -13.9695 -13.9694 -11.1172 -11.1172 -6.2578 -6.2575 -4.9503 -4.9497 -4.7089 -4.7088 -2.5147 -2.5135 -2.4100 -2.4089 -0.9258 -0.9235 0.0414 0.0439 0.4959 0.4974 1.2802 1.2847 2.2726 2.2795 2.8908 2.9005 3.3813 3.3813 3.5298 3.5298 3.6135 3.6135 4.1728 4.1779 4.6562 4.6563 k = 0.2626 0.4549-0.0000 ( 2809 PWs) bands (ev): -14.2214 -14.2214 -14.0191 -14.0191 -13.9616 -13.9616 -11.1176 -11.1176 -6.2507 -6.2504 -4.9819 -4.9814 -4.7157 -4.7156 -2.4945 -2.4933 -2.3769 -2.3759 -0.9442 -0.9419 0.0295 0.0316 0.5349 0.5366 1.2658 1.2700 2.2685 2.2754 2.8843 2.8937 3.3740 3.3740 3.5355 3.5355 3.6162 3.6162 4.1725 4.1774 4.6553 4.6553 k = 0.2525 0.4374-0.0000 ( 2807 PWs) bands (ev): -14.2382 -14.2381 -14.0085 -14.0085 -13.9535 -13.9535 -11.1180 -11.1180 -6.2424 -6.2422 -5.0161 -5.0156 -4.7259 -4.7257 -2.4714 -2.4702 -2.3385 -2.3376 -0.9616 -0.9593 0.0168 0.0186 0.5719 0.5737 1.2509 1.2548 2.2656 2.2725 2.8774 2.8866 3.3661 3.3661 3.5417 3.5418 3.6191 3.6192 4.1720 4.1767 4.6542 4.6543 k = 0.2424 0.4199-0.0000 ( 2807 PWs) bands (ev): -14.2552 -14.2552 -13.9975 -13.9975 -13.9452 -13.9452 -11.1184 -11.1183 -6.2331 -6.2328 -5.0523 -5.0519 -4.7393 -4.7392 -2.4462 -2.4449 -2.2946 -2.2938 -0.9777 -0.9754 0.0034 0.0049 0.6051 0.6069 1.2359 1.2395 2.2644 2.2713 2.8705 2.8793 3.3577 3.3577 3.5485 3.5485 3.6222 3.6222 4.1712 4.1757 4.6530 4.6530 k = 0.2323 0.4024-0.0000 ( 2815 PWs) bands (ev): -14.2723 -14.2723 -13.9863 -13.9863 -13.9369 -13.9369 -11.1187 -11.1187 -6.2226 -6.2224 -5.0903 -5.0899 -4.7560 -4.7559 -2.4189 -2.4177 -2.2453 -2.2445 -0.9920 -0.9897 -0.0109 -0.0096 0.6330 0.6348 1.2215 1.2246 2.2657 2.2726 2.8636 2.8722 3.3490 3.3490 3.5556 3.5556 3.6254 3.6254 4.1702 4.1745 4.6515 4.6516 k = 0.2222 0.3849-0.0000 ( 2805 PWs) bands (ev): -14.2893 -14.2893 -13.9750 -13.9750 -13.9286 -13.9286 -11.1190 -11.1190 -6.2110 -6.2107 -5.1296 -5.1292 -4.7758 -4.7757 -2.3898 -2.3886 -2.1907 -2.1900 -1.0044 -1.0021 -0.0263 -0.0252 0.6546 0.6562 1.2077 1.2104 2.2702 2.2770 2.8571 2.8654 3.3401 3.3401 3.5630 3.5630 3.6287 3.6287 4.1691 4.1732 4.6501 4.6501 k = 0.2121 0.3674-0.0000 ( 2807 PWs) bands (ev): -14.3061 -14.3061 -13.9636 -13.9636 -13.9203 -13.9203 -11.1193 -11.1193 -6.1982 -6.1980 -5.1700 -5.1697 -4.7986 -4.7985 -2.3589 -2.3577 -2.1315 -2.1307 -1.0147 -1.0124 -0.0430 -0.0422 0.6692 0.6706 1.1945 1.1967 2.2784 2.2851 2.8512 2.8591 3.3311 3.3311 3.5705 3.5706 3.6320 3.6320 4.1681 4.1720 4.6485 4.6485 k = 0.2020 0.3499-0.0000 ( 2811 PWs) bands (ev): -14.3226 -14.3226 -13.9523 -13.9523 -13.9121 -13.9121 -11.1195 -11.1195 -6.1843 -6.1841 -5.2111 -5.2108 -4.8242 -4.8241 -2.3260 -2.3249 -2.0680 -2.0672 -1.0228 -1.0206 -0.0614 -0.0609 0.6768 0.6780 1.1812 1.1829 2.2909 2.2974 2.8459 2.8535 3.3221 3.3221 3.5782 3.5782 3.6353 3.6354 4.1673 4.1709 4.6468 4.6468 k = 0.1919 0.3324-0.0000 ( 2809 PWs) bands (ev): -14.3388 -14.3388 -13.9411 -13.9411 -13.9040 -13.9040 -11.1197 -11.1197 -6.1692 -6.1691 -5.2525 -5.2523 -4.8524 -4.8523 -2.2910 -2.2900 -2.0008 -2.0000 -1.0289 -1.0267 -0.0819 -0.0816 0.6779 0.6790 1.1670 1.1684 2.3082 2.3145 2.8415 2.8488 3.3133 3.3133 3.5859 3.5859 3.6387 3.6387 4.1670 4.1703 4.6451 4.6451 k = 0.1818 0.3149-0.0000 ( 2805 PWs) bands (ev): -14.3544 -14.3544 -13.9301 -13.9301 -13.8961 -13.8961 -11.1198 -11.1198 -6.1530 -6.1529 -5.2940 -5.2937 -4.8830 -4.8829 -2.2539 -2.2530 -1.9305 -1.9297 -1.0330 -1.0307 -0.1046 -0.1045 0.6736 0.6746 1.1509 1.1519 2.3304 2.3364 2.8380 2.8449 3.3045 3.3045 3.5936 3.5936 3.6421 3.6421 4.1673 4.1704 4.6433 4.6433 k = 0.1717 0.2974-0.0000 ( 2805 PWs) bands (ev): -14.3696 -14.3696 -13.9193 -13.9193 -13.8884 -13.8884 -11.1198 -11.1198 -6.1357 -6.1355 -5.3351 -5.3349 -4.9158 -4.9157 -2.2147 -2.2138 -1.8577 -1.8569 -1.0352 -1.0329 -0.1301 -0.1299 0.6652 0.6660 1.1318 1.1325 2.3573 2.3631 2.8355 2.8420 3.2959 3.2959 3.6012 3.6012 3.6453 3.6453 4.1687 4.1715 4.6414 4.6414 k = 0.1616 0.2799-0.0000 ( 2817 PWs) bands (ev): -14.3842 -14.3842 -13.9088 -13.9088 -13.8809 -13.8809 -11.1198 -11.1197 -6.1172 -6.1170 -5.3756 -5.3754 -4.9505 -4.9504 -2.1733 -2.1725 -1.7829 -1.7821 -1.0357 -1.0334 -0.1584 -0.1580 0.6537 0.6544 1.1088 1.1093 2.3886 2.3940 2.8338 2.8399 3.2876 3.2876 3.6086 3.6087 3.6485 3.6485 4.1712 4.1738 4.6395 4.6395 k = 0.1515 0.2624-0.0000 ( 2815 PWs) bands (ev): -14.3981 -14.3981 -13.8987 -13.8986 -13.8737 -13.8737 -11.1196 -11.1196 -6.0975 -6.0973 -5.4151 -5.4149 -4.9869 -4.9868 -2.1298 -2.1291 -1.7067 -1.7058 -1.0346 -1.0322 -0.1896 -0.1890 0.6404 0.6411 1.0817 1.0820 2.4237 2.4289 2.8331 2.8389 3.2796 3.2796 3.6159 3.6159 3.6516 3.6516 4.1754 4.1777 4.6375 4.6376 k = 0.1414 0.2449-0.0000 ( 2813 PWs) bands (ev): -14.4114 -14.4114 -13.8889 -13.8889 -13.8669 -13.8668 -11.1194 -11.1194 -6.0766 -6.0765 -5.4534 -5.4532 -5.0247 -5.0247 -2.0842 -2.0836 -1.6298 -1.6288 -1.0321 -1.0297 -0.2236 -0.2228 0.6264 0.6270 1.0501 1.0504 2.4620 2.4668 2.8333 2.8386 3.2720 3.2720 3.6230 3.6230 3.6546 3.6546 4.1814 4.1835 4.6356 4.6357 k = 0.1313 0.2274-0.0000 ( 2813 PWs) bands (ev): -14.4239 -14.4239 -13.8796 -13.8796 -13.8603 -13.8603 -11.1191 -11.1191 -6.0546 -6.0545 -5.4902 -5.4900 -5.0638 -5.0637 -2.0367 -2.0362 -1.5528 -1.5517 -1.0285 -1.0260 -0.2602 -0.2592 0.6122 0.6128 1.0141 1.0144 2.5024 2.5068 2.8342 2.8392 3.2648 3.2648 3.6297 3.6298 3.6574 3.6574 4.1896 4.1914 4.6337 4.6338 k = 0.1212 0.2099-0.0000 ( 2817 PWs) bands (ev): -14.4356 -14.4356 -13.8708 -13.8708 -13.8542 -13.8541 -11.1188 -11.1188 -6.0315 -6.0313 -5.5253 -5.5251 -5.1038 -5.1037 -1.9875 -1.9871 -1.4765 -1.4753 -1.0239 -1.0213 -0.2990 -0.2979 0.5984 0.5991 0.9743 0.9746 2.5440 2.5481 2.8358 2.8403 3.2579 3.2579 3.6362 3.6362 3.6601 3.6601 4.2002 4.2018 4.6319 4.6319 k = 0.1111 0.1925-0.0000 ( 2823 PWs) bands (ev): -14.4466 -14.4466 -13.8626 -13.8626 -13.8484 -13.8484 -11.1184 -11.1184 -6.0072 -6.0071 -5.5584 -5.5583 -5.1445 -5.1444 -1.9368 -1.9365 -1.4017 -1.4004 -1.0186 -1.0158 -0.3395 -0.3383 0.5855 0.5861 0.9310 0.9312 2.5858 2.5896 2.8378 2.8420 3.2515 3.2515 3.6423 3.6423 3.6627 3.6627 4.2135 4.2148 4.6301 4.6301 k = 0.1010 0.1750-0.0000 ( 2811 PWs) bands (ev): -14.4567 -14.4567 -13.8549 -13.8549 -13.8430 -13.8430 -11.1180 -11.1180 -5.9819 -5.9818 -5.5893 -5.5892 -5.1856 -5.1855 -1.8849 -1.8846 -1.3296 -1.3280 -1.0125 -1.0096 -0.3808 -0.3795 0.5737 0.5743 0.8849 0.8852 2.6270 2.6305 2.8403 2.8441 3.2455 3.2455 3.6480 3.6480 3.6651 3.6651 4.2295 4.2306 4.6284 4.6284 k = 0.0909 0.1575-0.0000 ( 2811 PWs) bands (ev): -14.4659 -14.4659 -13.8478 -13.8478 -13.8381 -13.8381 -11.1176 -11.1176 -5.9556 -5.9555 -5.6179 -5.6178 -5.2268 -5.2268 -1.8320 -1.8318 -1.2616 -1.2597 -1.0061 -1.0029 -0.4218 -0.4205 0.5630 0.5636 0.8369 0.8372 2.6667 2.6699 2.8430 2.8464 3.2401 3.2401 3.6533 3.6534 3.6673 3.6673 4.2481 4.2490 4.6268 4.6268 k = 0.0808 0.1400-0.0000 ( 2801 PWs) bands (ev): -14.4742 -14.4742 -13.8414 -13.8414 -13.8336 -13.8336 -11.1171 -11.1171 -5.9284 -5.9283 -5.6439 -5.6438 -5.2679 -5.2679 -1.7787 -1.7785 -1.1992 -1.1971 -0.9995 -0.9960 -0.4609 -0.4597 0.5536 0.5542 0.7878 0.7881 2.7041 2.7069 2.8459 2.8489 3.2352 3.2352 3.6582 3.6582 3.6693 3.6693 4.2693 4.2699 4.6254 4.6254 k = 0.0707 0.1225-0.0000 ( 2799 PWs) bands (ev): -14.4816 -14.4816 -13.8357 -13.8356 -13.8297 -13.8297 -11.1167 -11.1167 -5.9005 -5.9005 -5.6672 -5.6672 -5.3085 -5.3085 -1.7256 -1.7254 -1.1447 -1.1422 -0.9929 -0.9893 -0.4962 -0.4950 0.5454 0.5459 0.7386 0.7389 2.7385 2.7410 2.8486 2.8513 3.2308 3.2308 3.6625 3.6625 3.6711 3.6711 4.2924 4.2929 4.6240 4.6240 k = 0.0606 0.1050-0.0000 ( 2795 PWs) bands (ev): -14.4880 -14.4880 -13.8306 -13.8306 -13.8262 -13.8262 -11.1163 -11.1163 -5.8722 -5.8721 -5.6877 -5.6877 -5.3482 -5.3482 -1.6733 -1.6732 -1.1000 -1.0973 -0.9872 -0.9836 -0.5251 -0.5241 0.5384 0.5389 0.6906 0.6909 2.7694 2.7715 2.8513 2.8536 3.2270 3.2270 3.6663 3.6663 3.6727 3.6727 4.3169 4.3172 4.6228 4.6228 k = 0.0505 0.0875-0.0000 ( 2793 PWs) bands (ev): -14.4935 -14.4935 -13.8263 -13.8263 -13.8232 -13.8232 -11.1159 -11.1159 -5.8438 -5.8437 -5.7052 -5.7052 -5.3864 -5.3864 -1.6230 -1.6229 -1.0663 -1.0636 -0.9838 -0.9804 -0.5453 -0.5446 0.5326 0.5330 0.6452 0.6455 2.7962 2.7980 2.8538 2.8556 3.2238 3.2238 3.6696 3.6696 3.6740 3.6740 4.3417 4.3419 4.6218 4.6218 k = 0.0404 0.0700-0.0000 ( 2793 PWs) bands (ev): -14.4980 -14.4980 -13.8228 -13.8228 -13.8208 -13.8208 -11.1156 -11.1156 -5.8160 -5.8160 -5.7197 -5.7197 -5.4224 -5.4224 -1.5760 -1.5760 -1.0429 -1.0405 -0.9846 -0.9818 -0.5555 -0.5551 0.5279 0.5282 0.6042 0.6045 2.8185 2.8199 2.8560 2.8575 3.2211 3.2211 3.6723 3.6723 3.6751 3.6751 4.3655 4.3656 4.6209 4.6209 k = 0.0303 0.0525-0.0000 ( 2785 PWs) bands (ev): -14.5015 -14.5015 -13.8200 -13.8200 -13.8189 -13.8189 -11.1153 -11.1153 -5.7900 -5.7899 -5.7311 -5.7310 -5.4550 -5.4550 -1.5344 -1.5344 -1.0277 -1.0259 -0.9905 -0.9885 -0.5570 -0.5568 0.5243 0.5246 0.5693 0.5696 2.8360 2.8371 2.8580 2.8591 3.2190 3.2190 3.6744 3.6744 3.6760 3.6760 4.3868 4.3868 4.6203 4.6203 k = 0.0202 0.0350-0.0000 ( 2781 PWs) bands (ev): -14.5041 -14.5041 -13.8180 -13.8180 -13.8175 -13.8175 -11.1151 -11.1151 -5.7675 -5.7675 -5.7392 -5.7392 -5.4821 -5.4821 -1.5008 -1.5008 -1.0185 -1.0173 -0.9995 -0.9983 -0.5533 -0.5533 0.5218 0.5220 0.5426 0.5427 2.8483 2.8489 2.8601 2.8606 3.2175 3.2175 3.6759 3.6759 3.6767 3.6767 4.4037 4.4038 4.6198 4.6198 k = 0.0101 0.0175-0.0000 ( 2791 PWs) bands (ev): -14.5056 -14.5056 -13.8168 -13.8168 -13.8167 -13.8167 -11.1150 -11.1150 -5.7517 -5.7516 -5.7441 -5.7441 -5.5008 -5.5008 -1.4787 -1.4787 -1.0140 -1.0136 -1.0070 -1.0066 -0.5490 -0.5490 0.5202 0.5203 0.5257 0.5257 2.8547 2.8548 2.8624 2.8625 3.2166 3.2166 3.6768 3.6768 3.6770 3.6770 4.4147 4.4147 4.6194 4.6194 k = 0.0000 0.0000 0.0000 ( 2799 PWs) bands (ev): -14.5061 -14.5061 -13.8164 -13.8164 -13.8164 -13.8164 -11.1150 -11.1150 -5.7460 -5.7460 -5.7455 -5.7455 -5.5076 -5.5076 -1.4709 -1.4709 -1.0138 -1.0138 -1.0087 -1.0087 -0.5471 -0.5471 0.5192 0.5192 0.5204 0.5204 2.8563 2.8563 2.8636 2.8636 3.2162 3.2162 3.6770 3.6770 3.6771 3.6771 4.4185 4.4185 4.6192 4.6192 k = 0.0000 0.0000 0.0000 ( 2799 PWs) bands (ev): -14.5061 -14.5061 -13.8164 -13.8164 -13.8164 -13.8164 -11.1150 -11.1150 -5.7460 -5.7460 -5.7455 -5.7455 -5.5076 -5.5076 -1.4709 -1.4709 -1.0138 -1.0138 -1.0087 -1.0087 -0.5471 -0.5471 0.5192 0.5192 0.5204 0.5204 2.8563 2.8563 2.8636 2.8636 3.2162 3.2162 3.6770 3.6770 3.6771 3.6771 4.4185 4.4185 4.6192 4.6192 k = 0.0000 0.0000 0.0202 ( 2787 PWs) bands (ev): -14.5052 -14.5052 -13.8157 -13.8156 -13.8156 -13.8156 -11.1141 -11.1141 -5.7451 -5.7450 -5.7445 -5.7445 -5.5068 -5.5068 -1.4704 -1.4704 -1.0132 -1.0132 -1.0081 -1.0081 -0.5467 -0.5467 0.5197 0.5197 0.5209 0.5210 2.8564 2.8564 2.8636 2.8638 3.2122 3.2122 3.6736 3.6736 3.6736 3.6738 4.4179 4.4179 4.6178 4.6178 k = 0.0000 0.0000 0.0404 ( 2775 PWs) bands (ev): -14.5026 -14.5026 -13.8133 -13.8133 -13.8133 -13.8133 -11.1117 -11.1117 -5.7421 -5.7421 -5.7415 -5.7415 -5.5042 -5.5042 -1.4689 -1.4689 -1.0114 -1.0114 -1.0063 -1.0063 -0.5456 -0.5456 0.5211 0.5211 0.5223 0.5225 2.8565 2.8565 2.8636 2.8640 3.1999 3.1999 3.6632 3.6634 3.6634 3.6637 4.4158 4.4158 4.6134 4.6134 k = 0.0000 0.0000 0.0606 ( 2787 PWs) bands (ev): -14.4983 -14.4983 -13.8095 -13.8095 -13.8095 -13.8095 -11.1075 -11.1075 -5.7372 -5.7371 -5.7366 -5.7366 -5.4999 -5.4999 -1.4665 -1.4665 -1.0084 -1.0084 -1.0034 -1.0033 -0.5438 -0.5438 0.5235 0.5235 0.5246 0.5249 2.8566 2.8566 2.8635 2.8641 3.1794 3.1794 3.6458 3.6462 3.6462 3.6466 4.4117 4.4117 4.6065 4.6065 k = 0.0000 0.0000 0.0808 ( 2787 PWs) bands (ev): -14.4922 -14.4922 -13.8041 -13.8041 -13.8041 -13.8041 -11.1018 -11.1018 -5.7303 -5.7302 -5.7297 -5.7297 -5.4938 -5.4938 -1.4632 -1.4632 -1.0042 -1.0042 -0.9992 -0.9991 -0.5413 -0.5413 0.5268 0.5268 0.5278 0.5283 2.8566 2.8566 2.8635 2.8643 3.1511 3.1511 3.6219 3.6224 3.6224 3.6229 4.4046 4.4046 4.5984 4.5984 k = 0.0000 0.0000 0.1009 ( 2787 PWs) bands (ev): -14.4844 -14.4844 -13.7972 -13.7972 -13.7972 -13.7972 -11.0944 -11.0944 -5.7214 -5.7213 -5.7208 -5.7208 -5.4861 -5.4861 -1.4589 -1.4589 -0.9989 -0.9989 -0.9939 -0.9937 -0.5381 -0.5381 0.5309 0.5309 0.5319 0.5325 2.8566 2.8566 2.8633 2.8643 3.1149 3.1149 3.5916 3.5921 3.5921 3.5928 4.3932 4.3932 4.5905 4.5905 k = 0.0000 0.0000 0.1211 ( 2787 PWs) bands (ev): -14.4750 -14.4750 -13.7888 -13.7887 -13.7887 -13.7887 -11.0853 -11.0853 -5.7106 -5.7105 -5.7100 -5.7100 -5.4766 -5.4766 -1.4538 -1.4538 -0.9924 -0.9924 -0.9874 -0.9872 -0.5342 -0.5342 0.5360 0.5360 0.5369 0.5377 2.8564 2.8564 2.8630 2.8643 3.0711 3.0711 3.5550 3.5557 3.5557 3.5566 4.3760 4.3760 4.5843 4.5843 k = 0.0000 0.0000 0.1413 ( 2793 PWs) bands (ev): -14.4637 -14.4637 -13.7788 -13.7788 -13.7788 -13.7788 -11.0747 -11.0747 -5.6978 -5.6977 -5.6972 -5.6972 -5.4654 -5.4654 -1.4477 -1.4477 -0.9848 -0.9848 -0.9798 -0.9796 -0.5297 -0.5297 0.5418 0.5418 0.5426 0.5436 2.8560 2.8560 2.8623 2.8639 3.0199 3.0199 3.5124 3.5133 3.5133 3.5144 4.3519 4.3519 4.5809 4.5809 k = 0.0000 0.0000 0.1615 ( 2793 PWs) bands (ev): -14.4508 -14.4508 -13.7674 -13.7673 -13.7673 -13.7673 -11.0624 -11.0624 -5.6831 -5.6829 -5.6825 -5.6825 -5.4526 -5.4526 -1.4409 -1.4409 -0.9760 -0.9760 -0.9711 -0.9708 -0.5245 -0.5245 0.5485 0.5485 0.5492 0.5503 2.8551 2.8551 2.8613 2.8632 2.9617 2.9617 3.4645 3.4654 3.4654 3.4668 4.3205 4.3205 4.5811 4.5811 k = 0.0000 0.0000 0.1817 ( 2805 PWs) bands (ev): -14.4363 -14.4363 -13.7544 -13.7543 -13.7543 -13.7543 -11.0485 -11.0485 -5.6664 -5.6662 -5.6658 -5.6658 -5.4380 -5.4380 -1.4333 -1.4333 -0.9662 -0.9662 -0.9613 -0.9610 -0.5188 -0.5188 0.5558 0.5558 0.5565 0.5578 2.8535 2.8535 2.8595 2.8619 2.8966 2.8966 3.4114 3.4125 3.4125 3.4141 4.2819 4.2819 4.5847 4.5847 k = 0.0000 0.0000 0.2019 ( 2805 PWs) bands (ev): -14.4200 -14.4200 -13.7400 -13.7399 -13.7399 -13.7399 -11.0331 -11.0331 -5.6478 -5.6476 -5.6472 -5.6472 -5.4219 -5.4219 -1.4249 -1.4249 -0.9553 -0.9553 -0.9505 -0.9501 -0.5124 -0.5124 0.5638 0.5638 0.5644 0.5658 2.8247 2.8247 2.8515 2.8515 2.8566 2.8596 3.3541 3.3553 3.3553 3.3573 4.2368 4.2368 4.5916 4.5916 k = 0.0000 0.0000 0.2221 ( 2817 PWs) bands (ev): -14.4021 -14.4021 -13.7241 -13.7240 -13.7240 -13.7240 -11.0160 -11.0160 -5.6273 -5.6271 -5.6266 -5.6266 -5.4040 -5.4040 -1.4160 -1.4160 -0.9435 -0.9435 -0.9387 -0.9382 -0.5056 -0.5056 0.5723 0.5723 0.5728 0.5745 2.7473 2.7473 2.8473 2.8473 2.8521 2.8557 3.2933 3.2947 3.2947 3.2971 4.1857 4.1857 4.6011 4.6011 k = 0.0000 0.0000 0.2423 ( 2817 PWs) bands (ev): -14.3825 -14.3825 -13.7067 -13.7067 -13.7067 -13.7067 -10.9974 -10.9974 -5.6048 -5.6046 -5.6041 -5.6041 -5.3846 -5.3846 -1.4064 -1.4064 -0.9307 -0.9307 -0.9259 -0.9254 -0.4983 -0.4983 0.5813 0.5813 0.5817 0.5836 2.6641 2.6641 2.8409 2.8409 2.8451 2.8495 3.2304 3.2318 3.2318 3.2349 4.1293 4.1293 4.6130 4.6130 k = 0.0000 0.0000 0.2624 ( 2829 PWs) bands (ev): -14.3613 -14.3613 -13.6880 -13.6879 -13.6879 -13.6879 -10.9773 -10.9773 -5.5804 -5.5802 -5.5798 -5.5798 -5.3635 -5.3635 -1.3963 -1.3963 -0.9170 -0.9170 -0.9122 -0.9117 -0.4906 -0.4906 0.5905 0.5905 0.5909 0.5929 2.5757 2.5757 2.8306 2.8306 2.8339 2.8394 3.1671 3.1686 3.1686 3.1726 4.0682 4.0682 4.6268 4.6268 k = 0.0000 0.0000 0.2826 ( 2829 PWs) bands (ev): -14.3385 -14.3385 -13.6678 -13.6677 -13.6677 -13.6677 -10.9557 -10.9557 -5.5542 -5.5539 -5.5535 -5.5535 -5.3409 -5.3409 -1.3857 -1.3857 -0.9024 -0.9024 -0.8976 -0.8971 -0.4826 -0.4826 0.6000 0.6000 0.6002 0.6026 2.4823 2.4823 2.8141 2.8141 2.8160 2.8228 3.1066 3.1079 3.1079 3.1132 4.0027 4.0027 4.6425 4.6425 k = 0.0000 0.0000 0.3028 ( 2829 PWs) bands (ev): -14.3141 -14.3141 -13.6462 -13.6461 -13.6461 -13.6461 -10.9325 -10.9325 -5.5261 -5.5258 -5.5254 -5.5254 -5.3167 -5.3167 -1.3749 -1.3749 -0.8870 -0.8870 -0.8823 -0.8817 -0.4742 -0.4742 0.6095 0.6095 0.6096 0.6122 2.3846 2.3846 2.7876 2.7876 2.7879 2.7959 3.0531 3.0539 3.0539 3.0606 3.9334 3.9334 4.6599 4.6599 k = 0.0000 0.0000 0.3230 ( 2817 PWs) bands (ev): -14.2881 -14.2881 -13.6232 -13.6232 -13.6232 -13.6231 -10.9079 -10.9079 -5.4961 -5.4958 -5.4954 -5.4954 -5.2910 -5.2910 -1.3637 -1.3637 -0.8710 -0.8710 -0.8663 -0.8656 -0.4658 -0.4658 0.6188 0.6188 0.6188 0.6217 2.2830 2.2830 2.7463 2.7475 2.7475 2.7548 3.0109 3.0109 3.0111 3.0190 3.8608 3.8608 4.6787 4.6787 k = 0.0000 0.0000 0.3432 ( 2817 PWs) bands (ev): -14.2606 -14.2606 -13.5990 -13.5989 -13.5989 -13.5989 -10.8818 -10.8818 -5.4642 -5.4639 -5.4635 -5.4635 -5.2638 -5.2638 -1.3525 -1.3525 -0.8543 -0.8543 -0.8496 -0.8489 -0.4572 -0.4572 0.6275 0.6276 0.6276 0.6307 2.1779 2.1779 2.6903 2.6926 2.6926 2.6987 2.9802 2.9802 2.9818 2.9892 3.7851 3.7851 4.6989 4.6989 k = 0.0000 0.0000 0.3634 ( 2817 PWs) bands (ev): -14.2316 -14.2316 -13.5734 -13.5733 -13.5733 -13.5733 -10.8544 -10.8544 -5.4306 -5.4303 -5.4298 -5.4298 -5.2351 -5.2351 -1.3413 -1.3413 -0.8372 -0.8372 -0.8325 -0.8318 -0.4488 -0.4488 0.6355 0.6358 0.6358 0.6390 2.0699 2.0699 2.6229 2.6258 2.6258 2.6309 2.9597 2.9597 2.9625 2.9691 3.7067 3.7067 4.7204 4.7204 k = 0.0000 0.0000 0.3836 ( 2817 PWs) bands (ev): -14.2011 -14.2011 -13.5465 -13.5464 -13.5464 -13.5464 -10.8255 -10.8255 -5.3951 -5.3948 -5.3944 -5.3944 -5.2050 -5.2050 -1.3303 -1.3303 -0.8196 -0.8196 -0.8150 -0.8142 -0.4407 -0.4407 0.6424 0.6427 0.6427 0.6462 1.9595 1.9595 2.5482 2.5513 2.5513 2.5558 2.9459 2.9459 2.9495 2.9553 3.6260 3.6260 4.7431 4.7431 k = 0.0000 0.0000 0.4038 ( 2817 PWs) bands (ev): -14.1691 -14.1691 -13.5184 -13.5183 -13.5183 -13.5183 -10.7953 -10.7953 -5.3579 -5.3575 -5.3571 -5.3571 -5.1735 -5.1735 -1.3196 -1.3196 -0.8018 -0.8018 -0.7973 -0.7964 -0.4330 -0.4330 0.6478 0.6483 0.6483 0.6520 1.8473 1.8473 2.4694 2.4726 2.4726 2.4767 2.9359 2.9359 2.9402 2.9452 3.5435 3.5435 4.7669 4.7669 k = 0.0000 0.0000 0.4240 ( 2817 PWs) bands (ev): -14.1357 -14.1357 -13.4891 -13.4890 -13.4890 -13.4889 -10.7637 -10.7637 -5.3189 -5.3185 -5.3181 -5.3181 -5.1407 -5.1407 -1.3093 -1.3093 -0.7840 -0.7840 -0.7795 -0.7786 -0.4260 -0.4260 0.6512 0.6519 0.6519 0.6559 1.7338 1.7338 2.3890 2.3924 2.3924 2.3963 2.9281 2.9281 2.9328 2.9372 3.4594 3.4594 4.7919 4.7919 k = 0.0000 0.0000 0.4441 ( 2829 PWs) bands (ev): -14.1009 -14.1009 -13.4586 -13.4585 -13.4585 -13.4584 -10.7309 -10.7309 -5.2782 -5.2778 -5.2774 -5.2774 -5.1066 -5.1066 -1.2997 -1.2997 -0.7664 -0.7664 -0.7620 -0.7610 -0.4200 -0.4200 0.6522 0.6531 0.6531 0.6573 1.6197 1.6197 2.3090 2.3125 2.3125 2.3163 2.9211 2.9211 2.9263 2.9302 3.3741 3.3741 4.8179 4.8179 k = 0.0000 0.0000 0.4643 ( 2829 PWs) bands (ev): -14.0648 -14.0648 -13.4269 -13.4268 -13.4268 -13.4268 -10.6969 -10.6969 -5.2357 -5.2353 -5.2349 -5.2349 -5.0713 -5.0713 -1.2908 -1.2908 -0.7492 -0.7492 -0.7448 -0.7438 -0.4155 -0.4155 0.6502 0.6513 0.6513 0.6557 1.5058 1.5058 2.2309 2.2346 2.2346 2.2384 2.9146 2.9146 2.9200 2.9235 3.2882 3.2882 4.8448 4.8448 k = 0.0000 0.0000 0.4845 ( 2841 PWs) bands (ev): -14.0273 -14.0273 -13.3942 -13.3941 -13.3941 -13.3941 -10.6616 -10.6616 -5.1916 -5.1912 -5.1908 -5.1908 -5.0348 -5.0348 -1.2831 -1.2831 -0.7326 -0.7326 -0.7283 -0.7272 -0.4128 -0.4128 0.6446 0.6458 0.6458 0.6505 1.3930 1.3930 2.1563 2.1601 2.1601 2.1640 2.9078 2.9078 2.9134 2.9166 3.2019 3.2019 4.8727 4.8727 k = 0.0000 0.0000 0.5047 ( 2829 PWs) bands (ev): -13.9886 -13.9886 -13.3604 -13.3603 -13.3603 -13.3602 -10.6253 -10.6253 -5.1459 -5.1454 -5.1451 -5.1451 -4.9971 -4.9971 -1.2764 -1.2764 -0.7170 -0.7170 -0.7128 -0.7117 -0.4126 -0.4126 0.6348 0.6362 0.6362 0.6412 1.2822 1.2822 2.0866 2.0905 2.0905 2.0946 2.9007 2.9007 2.9064 2.9094 3.1159 3.1159 4.9015 4.9015 k = 0.0000 0.0000 0.5249 ( 2817 PWs) bands (ev): -13.9487 -13.9487 -13.3256 -13.3255 -13.3255 -13.3254 -10.5878 -10.5878 -5.0985 -5.0981 -5.0977 -5.0977 -4.9584 -4.9584 -1.2712 -1.2712 -0.7029 -0.7029 -0.6987 -0.6976 -0.4156 -0.4156 0.6205 0.6220 0.6220 0.6272 1.1744 1.1744 2.0229 2.0269 2.0269 2.0311 2.8927 2.8927 2.8987 2.9014 3.0302 3.0302 4.9311 4.9311 k = 0.0000 0.0000 0.5451 ( 2817 PWs) bands (ev): -13.9076 -13.9076 -13.2899 -13.2898 -13.2898 -13.2897 -10.5493 -10.5493 -5.0496 -5.0491 -5.0487 -5.0487 -4.9188 -4.9188 -1.2677 -1.2677 -0.6907 -0.6907 -0.6867 -0.6855 -0.4227 -0.4227 0.6011 0.6027 0.6027 0.6082 1.0707 1.0707 1.9664 1.9705 1.9705 1.9748 2.8834 2.8834 2.8899 2.8924 2.9456 2.9456 4.9614 4.9614 k = 0.0000 0.0000 0.5653 ( 2811 PWs) bands (ev): -13.8654 -13.8654 -13.2532 -13.2531 -13.2531 -13.2531 -10.5098 -10.5098 -4.9992 -4.9987 -4.9983 -4.9983 -4.8782 -4.8782 -1.2659 -1.2659 -0.6811 -0.6811 -0.6772 -0.6760 -0.4350 -0.4350 0.5769 0.5786 0.5786 0.5843 0.9727 0.9727 1.9179 1.9220 1.9220 1.9265 2.8581 2.8581 2.8771 2.8771 2.8800 2.8823 4.9925 4.9925 k = 0.0000 0.0000 0.5855 ( 2811 PWs) bands (ev): -13.8221 -13.8221 -13.2158 -13.2157 -13.2157 -13.2156 -10.4694 -10.4694 -4.9473 -4.9468 -4.9464 -4.9464 -4.8368 -4.8368 -1.2662 -1.2662 -0.6748 -0.6748 -0.6710 -0.6698 -0.4537 -0.4537 0.5483 0.5499 0.5499 0.5558 0.8817 0.8817 1.8778 1.8820 1.8820 1.8866 2.7781 2.7781 2.8635 2.8635 2.8688 2.8709 5.0242 5.0242 k = 0.0000 0.0000 0.6056 ( 2812 PWs) bands (ev): -13.7779 -13.7779 -13.1775 -13.1774 -13.1774 -13.1774 -10.4281 -10.4281 -4.8939 -4.8934 -4.8930 -4.8930 -4.7947 -4.7947 -1.2688 -1.2688 -0.6726 -0.6726 -0.6690 -0.6678 -0.4799 -0.4799 0.5160 0.5175 0.5175 0.5236 0.7993 0.7993 1.8465 1.8506 1.8506 1.8552 2.6978 2.6978 2.8505 2.8505 2.8560 2.8580 5.0565 5.0565 k = 0.0000 0.0000 0.6258 ( 2812 PWs) bands (ev): -13.7327 -13.7327 -13.1386 -13.1384 -13.1384 -13.1384 -10.3861 -10.3861 -4.8392 -4.8386 -4.8382 -4.8382 -4.7519 -4.7519 -1.2737 -1.2737 -0.6755 -0.6755 -0.6721 -0.6709 -0.5148 -0.5148 0.4816 0.4828 0.4828 0.4890 0.7270 0.7270 1.8237 1.8276 1.8276 1.8323 2.6196 2.6196 2.8361 2.8361 2.8416 2.8435 5.0893 5.0893 k = 0.0000 0.0000 0.6460 ( 2812 PWs) bands (ev): -13.6867 -13.6867 -13.0989 -13.0988 -13.0988 -13.0988 -10.3433 -10.3433 -4.7832 -4.7826 -4.7822 -4.7822 -4.7086 -4.7086 -1.2813 -1.2813 -0.6846 -0.6846 -0.6812 -0.6801 -0.5591 -0.5591 0.4465 0.4475 0.4475 0.4537 0.6657 0.6657 1.8088 1.8125 1.8125 1.8173 2.5440 2.5440 2.8200 2.8200 2.8255 2.8273 5.1226 5.1226 k = 0.0000 0.0000 0.6662 ( 2824 PWs) bands (ev): -13.6399 -13.6399 -13.0588 -13.0586 -13.0586 -13.0586 -10.3000 -10.3000 -4.7259 -4.7253 -4.7249 -4.7249 -4.6649 -4.6649 -1.2917 -1.2917 -0.7008 -0.7008 -0.6976 -0.6966 -0.6133 -0.6133 0.4127 0.4132 0.4132 0.4196 0.6160 0.6160 1.8012 1.8046 1.8046 1.8094 2.4710 2.4710 2.8021 2.8021 2.8075 2.8093 5.1562 5.1562 k = 0.0000 0.0000 0.6864 ( 2818 PWs) bands (ev): -13.5923 -13.5923 -13.0181 -13.0179 -13.0179 -13.0179 -10.2560 -10.2560 -4.6673 -4.6667 -4.6663 -4.6663 -4.6209 -4.6209 -1.3050 -1.3050 -0.7250 -0.7250 -0.7220 -0.7211 -0.6768 -0.6768 0.3819 0.3821 0.3821 0.3884 0.5780 0.5780 1.7999 1.8031 1.8031 1.8079 2.4012 2.4012 2.7822 2.7822 2.7876 2.7893 5.1902 5.1902 k = 0.0000 0.0000 0.7066 ( 2818 PWs) bands (ev): -13.5441 -13.5441 -12.9770 -12.9768 -12.9768 -12.9768 -10.2117 -10.2117 -4.6077 -4.6071 -4.6067 -4.6067 -4.5768 -4.5768 -1.3214 -1.3214 -0.7585 -0.7585 -0.7550 -0.7543 -0.7480 -0.7480 0.3554 0.3554 0.3558 0.3618 0.5509 0.5509 1.8042 1.8071 1.8071 1.8118 2.3348 2.3348 2.7604 2.7604 2.7656 2.7673 5.2243 5.2243 k = 0.0000 0.0000 0.7268 ( 2812 PWs) bands (ev): -13.4954 -13.4954 -12.9355 -12.9354 -12.9354 -12.9353 -10.1669 -10.1669 -4.5470 -4.5464 -4.5460 -4.5460 -4.5326 -4.5326 -1.3408 -1.3408 -0.8285 -0.8285 -0.7988 -0.7988 -0.7967 -0.7961 0.3344 0.3344 0.3353 0.3408 0.5336 0.5336 1.8131 1.8156 1.8156 1.8204 2.2719 2.2719 2.7366 2.7366 2.7415 2.7433 5.2583 5.2583 k = 0.0000 0.0000 0.7470 ( 2812 PWs) bands (ev): -13.4463 -13.4463 -12.8938 -12.8936 -12.8936 -12.8936 -10.1219 -10.1219 -4.4885 -4.4885 -4.4854 -4.4847 -4.4843 -4.4843 -1.3636 -1.3636 -0.9130 -0.9130 -0.8491 -0.8491 -0.8471 -0.8466 0.3195 0.3195 0.3209 0.3259 0.5249 0.5249 1.8258 1.8279 1.8279 1.8327 2.2127 2.2127 2.7107 2.7107 2.7154 2.7172 5.2894 5.2894 k = 0.0000 0.0000 0.7672 ( 2812 PWs) bands (ev): -13.3968 -13.3968 -12.8519 -12.8518 -12.8518 -12.8517 -10.0767 -10.0767 -4.4447 -4.4447 -4.4229 -4.4222 -4.4218 -4.4218 -1.3900 -1.3900 -1.0013 -1.0013 -0.9071 -0.9071 -0.9054 -0.9048 0.3108 0.3108 0.3127 0.3172 0.5235 0.5235 1.8415 1.8432 1.8432 1.8480 2.1573 2.1573 2.6829 2.6829 2.6873 2.6892 5.2208 5.2208 k = 0.0000 0.0000 0.7873 ( 2818 PWs) bands (ev): -13.3471 -13.3471 -12.8099 -12.8098 -12.8098 -12.8097 -10.0315 -10.0315 -4.4013 -4.4013 -4.3596 -4.3589 -4.3584 -4.3584 -1.4203 -1.4203 -1.0914 -1.0914 -0.9720 -0.9720 -0.9705 -0.9699 0.3080 0.3080 0.3104 0.3144 0.5281 0.5281 1.8593 1.8606 1.8606 1.8655 2.1059 2.1059 2.6533 2.6533 2.6572 2.6594 5.0955 5.0955 k = 0.0000 0.0000 0.8075 ( 2818 PWs) bands (ev): -13.2972 -13.2972 -12.7680 -12.7679 -12.7679 -12.7678 -9.9863 -9.9863 -4.3586 -4.3586 -4.2956 -4.2949 -4.2945 -4.2945 -1.4553 -1.4553 -1.1810 -1.1810 -1.0425 -1.0425 -1.0414 -1.0406 0.3104 0.3104 0.3132 0.3168 0.5378 0.5378 1.8787 1.8794 1.8794 1.8845 2.0584 2.0584 2.6222 2.6222 2.6256 2.6280 4.9703 4.9703 k = 0.0000 0.0000 0.8277 ( 2812 PWs) bands (ev): -13.2473 -13.2473 -12.7262 -12.7260 -12.7260 -12.7260 -9.9413 -9.9413 -4.3165 -4.3165 -4.2311 -4.2304 -4.2299 -4.2299 -1.4967 -1.4967 -1.2673 -1.2673 -1.1176 -1.1176 -1.1166 -1.1158 0.3174 0.3174 0.3205 0.3237 0.5515 0.5515 1.8988 1.8988 1.8988 1.9041 2.0148 2.0148 2.5899 2.5899 2.5927 2.5954 4.8462 4.8462 k = 0.0000 0.0000 0.8479 ( 2818 PWs) bands (ev): -13.1975 -13.1975 -12.6846 -12.6845 -12.6845 -12.6844 -9.8965 -9.8965 -4.2755 -4.2755 -4.1661 -4.1654 -4.1649 -4.1649 -1.5470 -1.5470 -1.3466 -1.3466 -1.1960 -1.1960 -1.1952 -1.1943 0.3281 0.3281 0.3315 0.3344 0.5686 0.5686 1.9177 1.9177 1.9185 1.9233 1.9751 1.9751 2.5572 2.5572 2.5592 2.5622 4.7236 4.7236 k = 0.0000 0.0000 0.8681 ( 2818 PWs) bands (ev): -13.1479 -13.1479 -12.6434 -12.6432 -12.6432 -12.6432 -9.8523 -9.8523 -4.2356 -4.2356 -4.1009 -4.1002 -4.0997 -4.0997 -1.6088 -1.6088 -1.4151 -1.4151 -1.2767 -1.2767 -1.2760 -1.2751 0.3419 0.3419 0.3456 0.3482 0.5883 0.5883 1.9320 1.9320 1.9367 1.9411 1.9422 1.9422 2.5248 2.5248 2.5259 2.5294 4.6030 4.6030 k = 0.0000 0.0000 0.8883 ( 2806 PWs) bands (ev): -13.0988 -13.0988 -12.6026 -12.6024 -12.6024 -12.6024 -9.8085 -9.8085 -4.1969 -4.1969 -4.0355 -4.0348 -4.0343 -4.0343 -1.6821 -1.6821 -1.4719 -1.4719 -1.3586 -1.3586 -1.3581 -1.3571 0.3582 0.3582 0.3621 0.3644 0.6102 0.6102 1.9057 1.9057 1.9507 1.9507 1.9523 1.9561 2.4941 2.4941 2.4942 2.4981 4.4844 4.4844 k = 0.0000 0.0000 0.9085 ( 2806 PWs) bands (ev): -13.0501 -13.0501 -12.5624 -12.5622 -12.5622 -12.5622 -9.7654 -9.7654 -4.1597 -4.1597 -3.9702 -3.9695 -3.9690 -3.9690 -1.7637 -1.7637 -1.5194 -1.5194 -1.4410 -1.4410 -1.4406 -1.4396 0.3764 0.3764 0.3805 0.3826 0.6337 0.6337 1.8769 1.8769 1.9604 1.9604 1.9633 1.9666 2.4654 2.4666 2.4666 2.4699 4.3681 4.3681 k = 0.0000 0.0000 0.9287 ( 2794 PWs) bands (ev): -13.0020 -13.0020 -12.5228 -12.5227 -12.5227 -12.5227 -9.7232 -9.7232 -4.1240 -4.1240 -3.9051 -3.9044 -3.9038 -3.9038 -1.8497 -1.8497 -1.5604 -1.5604 -1.5230 -1.5230 -1.5228 -1.5218 0.3960 0.3960 0.4004 0.4022 0.6585 0.6585 1.8513 1.8513 1.9637 1.9637 1.9678 1.9706 2.4417 2.4442 2.4442 2.4468 4.2543 4.2543 k = 0.0000 0.0000 0.9489 ( 2806 PWs) bands (ev): -12.9548 -12.9548 -12.4842 -12.4840 -12.4840 -12.4840 -9.6819 -9.6819 -4.0901 -4.0901 -3.8404 -3.8397 -3.8391 -3.8391 -1.9375 -1.9375 -1.6048 -1.6048 -1.6041 -1.6031 -1.5967 -1.5967 0.4167 0.4167 0.4212 0.4229 0.6842 0.6842 1.8286 1.8286 1.9586 1.9586 1.9638 1.9662 2.4249 2.4287 2.4287 2.4305 4.1432 4.1432 k = 0.0000 0.0000 0.9690 ( 2806 PWs) bands (ev): -12.9086 -12.9086 -12.4464 -12.4463 -12.4463 -12.4462 -9.6417 -9.6417 -4.0580 -4.0580 -3.7763 -3.7756 -3.7749 -3.7749 -2.0253 -2.0253 -1.6842 -1.6842 -1.6839 -1.6829 -1.6304 -1.6304 0.4381 0.4381 0.4427 0.4442 0.7105 0.7105 1.8087 1.8087 1.9441 1.9441 1.9501 1.9522 2.4166 2.4215 2.4215 2.4226 4.0351 4.0351 k = 0.0000 0.0000 0.9892 ( 2806 PWs) bands (ev): -12.8634 -12.8634 -12.4097 -12.4096 -12.4096 -12.4095 -9.6028 -9.6028 -4.0277 -4.0277 -3.7130 -3.7123 -3.7116 -3.7116 -2.1121 -2.1121 -1.7621 -1.7621 -1.7618 -1.7609 -1.6608 -1.6608 0.4599 0.4599 0.4646 0.4660 0.7372 0.7372 1.7914 1.7914 1.9201 1.9201 1.9267 1.9286 2.4170 2.4227 2.4227 2.4233 3.9302 3.9302 k = 0.0000 0.0000 1.0094 ( 2806 PWs) bands (ev): -12.8196 -12.8196 -12.3742 -12.3741 -12.3741 -12.3740 -9.5652 -9.5652 -3.9992 -3.9992 -3.6508 -3.6501 -3.6494 -3.6494 -2.1974 -2.1974 -1.8375 -1.8375 -1.8373 -1.8363 -1.6882 -1.6882 0.4819 0.4819 0.4867 0.4880 0.7640 0.7640 1.7764 1.7764 1.8877 1.8877 1.8946 1.8964 2.4252 2.4314 2.4314 2.4315 3.8287 3.8287 k = 0.0000 0.0000 1.0296 ( 2794 PWs) bands (ev): -12.7772 -12.7772 -12.3400 -12.3399 -12.3399 -12.3399 -9.5292 -9.5292 -3.9726 -3.9726 -3.5899 -3.5892 -3.5885 -3.5885 -2.2805 -2.2805 -1.9100 -1.9100 -1.9098 -1.9090 -1.7126 -1.7126 0.5038 0.5038 0.5087 0.5099 0.7906 0.7906 1.7637 1.7637 1.8487 1.8487 1.8556 1.8573 2.4396 2.4458 2.4460 2.4460 3.7310 3.7310 k = 0.0000 0.0000 1.0498 ( 2782 PWs) bands (ev): -12.7364 -12.7364 -12.3073 -12.3072 -12.3072 -12.3071 -9.4948 -9.4948 -3.9478 -3.9478 -3.5306 -3.5300 -3.5292 -3.5292 -2.3613 -2.3613 -1.9795 -1.9795 -1.9794 -1.9785 -1.7342 -1.7342 0.5256 0.5256 0.5305 0.5316 0.8170 0.8170 1.7526 1.7526 1.8051 1.8051 1.8118 1.8133 2.4585 2.4646 2.4650 2.4650 3.6374 3.6374 k = 0.0000 0.0000 1.0700 ( 2770 PWs) bands (ev): -12.6975 -12.6975 -12.2761 -12.2760 -12.2760 -12.2760 -9.4622 -9.4622 -3.9246 -3.9246 -3.4733 -3.4726 -3.4718 -3.4718 -2.4394 -2.4394 -2.0455 -2.0455 -2.0454 -2.0446 -1.7528 -1.7528 0.5468 0.5468 0.5518 0.5528 0.8427 0.8427 1.7418 1.7418 1.7597 1.7597 1.7647 1.7662 2.4805 2.4863 2.4870 2.4870 3.5481 3.5481 k = 0.0000 0.0000 1.0902 ( 2776 PWs) bands (ev): -12.6606 -12.6606 -12.2467 -12.2466 -12.2466 -12.2466 -9.4314 -9.4314 -3.9030 -3.9030 -3.4182 -3.4176 -3.4167 -3.4167 -2.5145 -2.5145 -2.1078 -2.1078 -2.1076 -2.1069 -1.7686 -1.7686 0.5675 0.5675 0.5725 0.5735 0.8676 0.8676 1.7073 1.7073 1.7159 1.7172 1.7379 1.7379 2.5043 2.5098 2.5107 2.5107 3.4634 3.4634 k = 0.0000 0.0000 1.1104 ( 2782 PWs) bands (ev): -12.6258 -12.6258 -12.2191 -12.2190 -12.2190 -12.2190 -9.4028 -9.4028 -3.8829 -3.8829 -3.3656 -3.3651 -3.3641 -3.3641 -2.5864 -2.5864 -2.1660 -2.1660 -2.1659 -2.1652 -1.7815 -1.7815 0.5874 0.5874 0.5925 0.5934 0.8915 0.8915 1.6587 1.6587 1.6665 1.6677 1.7309 1.7309 2.5290 2.5342 2.5353 2.5353 3.3837 3.3837 k = 0.0000 0.0000 1.1305 ( 2782 PWs) bands (ev): -12.5934 -12.5934 -12.1934 -12.1933 -12.1933 -12.1933 -9.3762 -9.3762 -3.8640 -3.8640 -3.3160 -3.3155 -3.3145 -3.3145 -2.6546 -2.6546 -2.2200 -2.2200 -2.2198 -2.2192 -1.7919 -1.7919 0.6065 0.6065 0.6116 0.6124 0.9142 0.9142 1.6102 1.6102 1.6178 1.6188 1.7256 1.7256 2.5538 2.5587 2.5601 2.5601 3.3093 3.3093 k = 0.0000 0.0000 1.1507 ( 2782 PWs) bands (ev): -12.5635 -12.5635 -12.1698 -12.1697 -12.1697 -12.1697 -9.3519 -9.3519 -3.8462 -3.8462 -3.2697 -3.2691 -3.2681 -3.2681 -2.7190 -2.7190 -2.2695 -2.2695 -2.2693 -2.2687 -1.8000 -1.8000 0.6247 0.6247 0.6298 0.6305 0.9356 0.9356 1.5630 1.5630 1.5704 1.5714 1.7214 1.7214 2.5782 2.5827 2.5843 2.5843 3.2405 3.2405 k = 0.0000 0.0000 1.1709 ( 2782 PWs) bands (ev): -12.5362 -12.5362 -12.1484 -12.1483 -12.1483 -12.1483 -9.3298 -9.3298 -3.8294 -3.8294 -3.2269 -3.2264 -3.2254 -3.2254 -2.7790 -2.7790 -2.3143 -2.3143 -2.3141 -2.3136 -1.8060 -1.8060 0.6417 0.6417 0.6468 0.6475 0.9554 0.9554 1.5180 1.5180 1.5254 1.5262 1.7181 1.7181 2.6016 2.6057 2.6076 2.6076 3.1778 3.1778 k = 0.0000 0.0000 1.1911 ( 2782 PWs) bands (ev): -12.5118 -12.5118 -12.1292 -12.1292 -12.1292 -12.1292 -9.3102 -9.3102 -3.8137 -3.8137 -3.1881 -3.1877 -3.1866 -3.1866 -2.8342 -2.8342 -2.3543 -2.3543 -2.3541 -2.3536 -1.8103 -1.8103 0.6575 0.6575 0.6626 0.6633 0.9735 0.9735 1.4760 1.4760 1.4833 1.4841 1.7155 1.7155 2.6235 2.6272 2.6294 2.6294 3.1213 3.1213 k = 0.0000 0.0000 1.2113 ( 2776 PWs) bands (ev): -12.4903 -12.4903 -12.1124 -12.1124 -12.1124 -12.1124 -9.2931 -9.2931 -3.7990 -3.7990 -3.1537 -3.1533 -3.1521 -3.1521 -2.8842 -2.8842 -2.3892 -2.3892 -2.3890 -2.3885 -1.8132 -1.8132 0.6718 0.6718 0.6770 0.6776 0.9897 0.9897 1.4378 1.4378 1.4451 1.4457 1.7135 1.7135 2.6436 2.6468 2.6493 2.6493 3.0716 3.0716 k = 0.0000 0.0000 1.2315 ( 2776 PWs) bands (ev): -12.4719 -12.4719 -12.0981 -12.0980 -12.0980 -12.0980 -9.2785 -9.2785 -3.7856 -3.7856 -3.1239 -3.1236 -3.1223 -3.1223 -2.9282 -2.9282 -2.4190 -2.4190 -2.4188 -2.4184 -1.8149 -1.8149 0.6845 0.6845 0.6897 0.6903 1.0037 1.0037 1.4040 1.4040 1.4112 1.4118 1.7120 1.7120 2.6613 2.6641 2.6669 2.6669 3.0288 3.0288 k = 0.0000 0.0000 1.2517 ( 2782 PWs) bands (ev): -12.4566 -12.4566 -12.0862 -12.0862 -12.0861 -12.0861 -9.2665 -9.2665 -3.7738 -3.7738 -3.0990 -3.0988 -3.0975 -3.0975 -2.9657 -2.9657 -2.4436 -2.4436 -2.4433 -2.4430 -1.8159 -1.8159 0.6955 0.6955 0.7007 0.7011 1.0155 1.0155 1.3752 1.3752 1.3825 1.3829 1.7108 1.7108 2.6764 2.6787 2.6818 2.6818 2.9933 2.9933 k = 0.0000 0.0000 1.2719 ( 2782 PWs) bands (ev): -12.4447 -12.4447 -12.0769 -12.0769 -12.0769 -12.0769 -9.2571 -9.2571 -3.7639 -3.7639 -3.0794 -3.0792 -3.0779 -3.0779 -2.9959 -2.9959 -2.4628 -2.4628 -2.4624 -2.4622 -1.8164 -1.8164 0.7042 0.7042 0.7095 0.7098 1.0248 1.0248 1.3520 1.3520 1.3593 1.3596 1.7101 1.7101 2.6886 2.6903 2.6938 2.6938 2.9654 2.9654 k = 0.0000 0.0000 1.2921 ( 2782 PWs) bands (ev): -12.4361 -12.4361 -12.0703 -12.0702 -12.0702 -12.0702 -9.2504 -9.2504 -3.7564 -3.7564 -3.0652 -3.0651 -3.0638 -3.0638 -3.0181 -3.0181 -2.4765 -2.4765 -2.4762 -2.4760 -1.8166 -1.8166 0.7108 0.7108 0.7161 0.7163 1.0316 1.0316 1.3351 1.3351 1.3424 1.3426 1.7096 1.7096 2.6976 2.6987 2.7025 2.7025 2.9453 2.9453 k = 0.0000 0.0000 1.3122 ( 2794 PWs) bands (ev): -12.4309 -12.4309 -12.0663 -12.0662 -12.0662 -12.0662 -9.2463 -9.2463 -3.7517 -3.7517 -3.0567 -3.0566 -3.0552 -3.0552 -3.0316 -3.0316 -2.4849 -2.4849 -2.4845 -2.4844 -1.8167 -1.8167 0.7148 0.7148 0.7201 0.7202 1.0356 1.0356 1.3247 1.3247 1.3321 1.3322 1.7092 1.7092 2.7031 2.7037 2.7078 2.7078 2.9331 2.9331 k = 0.0000 0.0000 1.3324 ( 2794 PWs) bands (ev): -12.4292 -12.4292 -12.0649 -12.0649 -12.0649 -12.0649 -9.2450 -9.2450 -3.7501 -3.7501 -3.0538 -3.0538 -3.0524 -3.0524 -3.0362 -3.0362 -2.4877 -2.4877 -2.4872 -2.4872 -1.8167 -1.8167 0.7162 0.7162 0.7215 0.7215 1.0370 1.0370 1.3212 1.3212 1.3286 1.3286 1.7091 1.7091 2.7052 2.7052 2.7096 2.7096 2.9291 2.9291 k = 0.0000 0.0000 1.3324 ( 2794 PWs) bands (ev): -12.4292 -12.4292 -12.0649 -12.0649 -12.0649 -12.0649 -9.2450 -9.2450 -3.7501 -3.7501 -3.0538 -3.0538 -3.0524 -3.0524 -3.0362 -3.0362 -2.4877 -2.4877 -2.4872 -2.4872 -1.8167 -1.8167 0.7162 0.7162 0.7215 0.7215 1.0370 1.0370 1.3212 1.3212 1.3286 1.3286 1.7091 1.7091 2.7052 2.7052 2.7096 2.7096 2.9291 2.9291 k = 0.0172 0.0100 1.3324 ( 2794 PWs) bands (ev): -12.4289 -12.4289 -12.0651 -12.0651 -12.0650 -12.0650 -9.2449 -9.2449 -3.7512 -3.7512 -3.0546 -3.0546 -3.0507 -3.0507 -3.0367 -3.0367 -2.4880 -2.4880 -2.4867 -2.4867 -1.8141 -1.8141 0.7064 0.7064 0.7192 0.7192 1.0491 1.0491 1.3218 1.3219 1.3294 1.3294 1.7059 1.7059 2.7054 2.7054 2.7102 2.7103 2.9291 2.9291 k = 0.0345 0.0199 1.3324 ( 2786 PWs) bands (ev): -12.4282 -12.4282 -12.0657 -12.0657 -12.0652 -12.0652 -9.2449 -9.2449 -3.7546 -3.7546 -3.0588 -3.0588 -3.0443 -3.0443 -3.0381 -3.0381 -2.4897 -2.4896 -2.4846 -2.4845 -1.8062 -1.8062 0.6756 0.6756 0.7183 0.7183 1.0810 1.0810 1.3233 1.3235 1.3320 1.3322 1.6961 1.6961 2.7043 2.7045 2.7137 2.7139 2.9292 2.9292 k = 0.0517 0.0299 1.3324 ( 2788 PWs) bands (ev): -12.4269 -12.4269 -12.0668 -12.0668 -12.0656 -12.0656 -9.2448 -9.2448 -3.7600 -3.7600 -3.0658 -3.0658 -3.0408 -3.0408 -3.0333 -3.0333 -2.4924 -2.4924 -2.4811 -2.4810 -1.7934 -1.7934 0.6326 0.6326 0.7174 0.7174 1.1249 1.1249 1.3248 1.3251 1.3373 1.3376 1.6803 1.6803 2.7015 2.7018 2.7203 2.7206 2.9293 2.9293 k = 0.0690 0.0398 1.3324 ( 2792 PWs) bands (ev): -12.4251 -12.4251 -12.0683 -12.0683 -12.0661 -12.0661 -9.2446 -9.2446 -3.7673 -3.7673 -3.0753 -3.0753 -3.0440 -3.0440 -3.0188 -3.0188 -2.4963 -2.4962 -2.4763 -2.4762 -1.7757 -1.7757 0.5835 0.5835 0.7161 0.7161 1.1749 1.1750 1.3262 1.3266 1.3455 1.3459 1.6589 1.6589 2.6974 2.6978 2.7293 2.7298 2.9295 2.9295 k = 0.0862 0.0498 1.3324 ( 2788 PWs) bands (ev): -12.4229 -12.4229 -12.0702 -12.0702 -12.0668 -12.0668 -9.2444 -9.2444 -3.7759 -3.7759 -3.0871 -3.0871 -3.0480 -3.0480 -3.0008 -3.0008 -2.5011 -2.5010 -2.4702 -2.4702 -1.7533 -1.7533 0.5315 0.5315 0.7145 0.7145 1.2274 1.2275 1.3276 1.3282 1.3562 1.3567 1.6331 1.6331 2.6920 2.6925 2.7403 2.7408 2.9298 2.9298 k = 0.1034 0.0597 1.3324 ( 2796 PWs) bands (ev): -12.4201 -12.4201 -12.0725 -12.0725 -12.0676 -12.0676 -9.2442 -9.2442 -3.7857 -3.7857 -3.1009 -3.1009 -3.0528 -3.0528 -2.9798 -2.9798 -2.5068 -2.5067 -2.4632 -2.4631 -1.7267 -1.7267 0.4782 0.4782 0.7125 0.7125 1.2795 1.2798 1.3292 1.3299 1.3692 1.3699 1.6043 1.6044 2.6856 2.6862 2.7528 2.7534 2.9300 2.9301 k = 0.1207 0.0697 1.3324 ( 2792 PWs) bands (ev): -12.4169 -12.4169 -12.0753 -12.0752 -12.0685 -12.0685 -9.2439 -9.2439 -3.7963 -3.7963 -3.1164 -3.1164 -3.0581 -3.0581 -2.9562 -2.9562 -2.5134 -2.5133 -2.4551 -2.4550 -1.6961 -1.6961 0.4247 0.4248 0.7102 0.7102 1.3263 1.3273 1.3325 1.3326 1.3845 1.3852 1.5757 1.5760 2.6781 2.6788 2.7662 2.7669 2.9305 2.9305 k = 0.1379 0.0796 1.3324 ( 2800 PWs) bands (ev): -12.4132 -12.4132 -12.0784 -12.0784 -12.0696 -12.0696 -9.2436 -9.2436 -3.8074 -3.8074 -3.1333 -3.1333 -3.0639 -3.0639 -2.9305 -2.9305 -2.5209 -2.5207 -2.4463 -2.4462 -1.6618 -1.6618 0.3716 0.3717 0.7074 0.7074 1.3326 1.3336 1.3648 1.3653 1.4017 1.4025 1.5547 1.5553 2.6697 2.6705 2.7802 2.7810 2.9310 2.9311 k = 0.1552 0.0896 1.3324 ( 2804 PWs) bands (ev): -12.4091 -12.4091 -12.0820 -12.0819 -12.0707 -12.0707 -9.2433 -9.2433 -3.8186 -3.8186 -3.1514 -3.1513 -3.0700 -3.0700 -2.9031 -2.9031 -2.5290 -2.5289 -2.4369 -2.4368 -1.6242 -1.6242 0.3193 0.3194 0.7043 0.7043 1.3348 1.3358 1.3760 1.3767 1.4207 1.4216 1.5557 1.5564 2.6604 2.6613 2.7944 2.7953 2.9316 2.9317 k = 0.1724 0.0995 1.3324 ( 2812 PWs) bands (ev): -12.4045 -12.4045 -12.0859 -12.0859 -12.0719 -12.0719 -9.2429 -9.2429 -3.8298 -3.8298 -3.1702 -3.1702 -3.0764 -3.0763 -2.8745 -2.8745 -2.5377 -2.5376 -2.4270 -2.4269 -1.5836 -1.5836 0.2683 0.2684 0.7008 0.7008 1.3368 1.3379 1.3569 1.3576 1.4411 1.4422 1.5842 1.5849 2.6504 2.6514 2.8085 2.8094 2.9324 2.9325 k = 0.1897 0.1095 1.3324 ( 2820 PWs) bands (ev): -12.3996 -12.3996 -12.0902 -12.0902 -12.0732 -12.0732 -9.2425 -9.2425 -3.8407 -3.8406 -3.1895 -3.1895 -3.0828 -3.0828 -2.8450 -2.8450 -2.5469 -2.5467 -2.4167 -2.4166 -1.5402 -1.5402 0.2186 0.2188 0.6970 0.6970 1.3167 1.3176 1.3411 1.3421 1.4629 1.4641 1.6283 1.6289 2.6396 2.6407 2.8221 2.8231 2.9334 2.9336 k = 0.2069 0.1195 1.3324 ( 2816 PWs) bands (ev): -12.3942 -12.3942 -12.0949 -12.0949 -12.0745 -12.0745 -9.2421 -9.2421 -3.8511 -3.8511 -3.2092 -3.2092 -3.0893 -3.0893 -2.8150 -2.8150 -2.5564 -2.5563 -2.4062 -2.4060 -1.4945 -1.4944 0.1707 0.1709 0.6926 0.6926 1.2697 1.2704 1.3435 1.3446 1.4859 1.4871 1.6784 1.6789 2.6283 2.6295 2.8352 2.8363 2.9346 2.9349 k = 0.2241 0.1294 1.3324 ( 2816 PWs) bands (ev): -12.3885 -12.3885 -12.0999 -12.0999 -12.0759 -12.0759 -9.2417 -9.2417 -3.8610 -3.8609 -3.2289 -3.2289 -3.0958 -3.0957 -2.7849 -2.7848 -2.5663 -2.5661 -2.3956 -2.3954 -1.4466 -1.4466 0.1246 0.1249 0.6878 0.6878 1.2176 1.2182 1.3465 1.3476 1.5098 1.5111 1.7305 1.7309 2.6165 2.6177 2.8474 2.8486 2.9362 2.9365 k = 0.2414 0.1394 1.3324 ( 2808 PWs) bands (ev): -12.3825 -12.3825 -12.1053 -12.1052 -12.0772 -12.0772 -9.2413 -9.2413 -3.8701 -3.8701 -3.2485 -3.2485 -3.1020 -3.1020 -2.7549 -2.7548 -2.5762 -2.5760 -2.3850 -2.3848 -1.3969 -1.3968 0.0805 0.0808 0.6825 0.6825 1.1626 1.1633 1.3497 1.3509 1.5343 1.5357 1.7827 1.7830 2.6043 2.6055 2.8587 2.8599 2.9381 2.9385 k = 0.2586 0.1493 1.3324 ( 2804 PWs) bands (ev): -12.3761 -12.3761 -12.1109 -12.1109 -12.0786 -12.0786 -9.2409 -9.2409 -3.8786 -3.8786 -3.2677 -3.2677 -3.1081 -3.1081 -2.7254 -2.7253 -2.5862 -2.5860 -2.3745 -2.3744 -1.3457 -1.3456 0.0385 0.0388 0.6765 0.6766 1.1062 1.1067 1.3530 1.3542 1.5592 1.5606 1.8344 1.8346 2.5917 2.5930 2.8689 2.8702 2.9404 2.9409 k = 0.2759 0.1593 1.3324 ( 2808 PWs) bands (ev): -12.3695 -12.3695 -12.1168 -12.1168 -12.0800 -12.0800 -9.2405 -9.2405 -3.8863 -3.8863 -3.2865 -3.2865 -3.1140 -3.1139 -2.6966 -2.6966 -2.5961 -2.5959 -2.3644 -2.3642 -1.2933 -1.2932 -0.0014 -0.0010 0.6697 0.6699 1.0491 1.0496 1.3564 1.3576 1.5841 1.5856 1.8849 1.8851 2.5788 2.5802 2.8781 2.8794 2.9432 2.9437 k = 0.2931 0.1692 1.3324 ( 2812 PWs) bands (ev): -12.3627 -12.3627 -12.1230 -12.1230 -12.0813 -12.0813 -9.2400 -9.2400 -3.8932 -3.8932 -3.3046 -3.3046 -3.1195 -3.1195 -2.6689 -2.6688 -2.6058 -2.6056 -2.3546 -2.3544 -1.2400 -1.2399 -0.0390 -0.0386 0.6620 0.6622 0.9924 0.9928 1.3598 1.3610 1.6088 1.6103 1.9340 1.9341 2.5656 2.5671 2.8860 2.8874 2.9464 2.9470 k = 0.3103 0.1792 1.3324 ( 2812 PWs) bands (ev): -12.3557 -12.3557 -12.1294 -12.1294 -12.0826 -12.0826 -9.2396 -9.2396 -3.8993 -3.8993 -3.3219 -3.3219 -3.1247 -3.1246 -2.6424 -2.6424 -2.6151 -2.6150 -2.3452 -2.3451 -1.1863 -1.1861 -0.0742 -0.0738 0.6529 0.6531 0.9370 0.9374 1.3633 1.3644 1.6329 1.6344 1.9814 1.9815 2.5523 2.5538 2.8929 2.8942 2.9502 2.9508 k = 0.3276 0.1891 1.3324 ( 2810 PWs) bands (ev): -12.3486 -12.3486 -12.1359 -12.1359 -12.0838 -12.0838 -9.2393 -9.2393 -3.9046 -3.9046 -3.3382 -3.3382 -3.1294 -3.1294 -2.6244 -2.6243 -2.6171 -2.6171 -2.3364 -2.3363 -1.1324 -1.1322 -0.1071 -0.1066 0.6417 0.6420 0.8844 0.8847 1.3667 1.3678 1.6563 1.6577 2.0270 2.0270 2.5389 2.5404 2.8986 2.8999 2.9546 2.9552 k = 0.3448 0.1991 1.3324 ( 2810 PWs) bands (ev): -12.3414 -12.3414 -12.1425 -12.1425 -12.0850 -12.0850 -9.2389 -9.2389 -3.9092 -3.9092 -3.3534 -3.3534 -3.1338 -3.1338 -2.6327 -2.6326 -2.5940 -2.5940 -2.3282 -2.3281 -1.0790 -1.0787 -0.1376 -0.1371 0.6275 0.6280 0.8362 0.8364 1.3700 1.3710 1.6785 1.6799 2.0704 2.0705 2.5252 2.5268 2.9033 2.9046 2.9594 2.9601 k = 0.3621 0.2090 1.3324 ( 2818 PWs) bands (ev): -12.3343 -12.3343 -12.1491 -12.1491 -12.0860 -12.0860 -9.2386 -9.2386 -3.9131 -3.9131 -3.3675 -3.3675 -3.1378 -3.1378 -2.6406 -2.6405 -2.5727 -2.5727 -2.3207 -2.3206 -1.0266 -1.0263 -0.1658 -0.1652 0.6090 0.6096 0.7945 0.7946 1.3731 1.3741 1.6992 1.7005 2.1115 2.1117 2.5114 2.5130 2.9070 2.9082 2.9647 2.9653 k = 0.3793 0.2190 1.3324 ( 2826 PWs) bands (ev): -12.3273 -12.3273 -12.1557 -12.1556 -12.0870 -12.0870 -9.2383 -9.2383 -3.9163 -3.9163 -3.3802 -3.3802 -3.1413 -3.1413 -2.6477 -2.6476 -2.5534 -2.5534 -2.3139 -2.3138 -0.9758 -0.9755 -0.1916 -0.1909 0.5853 0.5859 0.7610 0.7610 1.3760 1.3769 1.7182 1.7195 2.1502 2.1505 2.4973 2.4989 2.9098 2.9109 2.9703 2.9709 k = 0.3966 0.2289 1.3324 ( 2828 PWs) bands (ev): -12.3206 -12.3206 -12.1620 -12.1620 -12.0879 -12.0879 -9.2380 -9.2380 -3.9190 -3.9190 -3.3914 -3.3914 -3.1443 -3.1443 -2.6541 -2.6540 -2.5364 -2.5364 -2.3080 -2.3079 -0.9276 -0.9273 -0.2148 -0.2142 0.5569 0.5576 0.7361 0.7362 1.3787 1.3795 1.7353 1.7365 2.1865 2.1869 2.4831 2.4846 2.9119 2.9129 2.9760 2.9767 k = 0.4138 0.2389 1.3324 ( 2824 PWs) bands (ev): -12.3143 -12.3143 -12.1679 -12.1679 -12.0886 -12.0886 -9.2378 -9.2378 -3.9211 -3.9211 -3.4011 -3.4011 -3.1469 -3.1469 -2.6596 -2.6595 -2.5218 -2.5217 -2.3028 -2.3027 -0.8829 -0.8826 -0.2356 -0.2349 0.5263 0.5270 0.7188 0.7189 1.3811 1.3818 1.7503 1.7512 2.2201 2.2206 2.4685 2.4700 2.9133 2.9142 2.9817 2.9823 k = 0.4310 0.2489 1.3324 ( 2820 PWs) bands (ev): -12.3086 -12.3086 -12.1733 -12.1733 -12.0892 -12.0892 -9.2376 -9.2376 -3.9227 -3.9227 -3.4092 -3.4092 -3.1490 -3.1490 -2.6642 -2.6642 -2.5096 -2.5096 -2.2986 -2.2985 -0.8431 -0.8428 -0.2536 -0.2530 0.4965 0.4971 0.7070 0.7071 1.3831 1.3837 1.7628 1.7636 2.2507 2.2513 2.4537 2.4551 2.9142 2.9150 2.9870 2.9876 k = 0.4483 0.2588 1.3324 ( 2824 PWs) bands (ev): -12.3037 -12.3037 -12.1780 -12.1780 -12.0897 -12.0897 -9.2374 -9.2374 -3.9239 -3.9239 -3.4156 -3.4156 -3.1507 -3.1506 -2.6679 -2.6678 -2.5001 -2.5000 -2.2952 -2.2952 -0.8095 -0.8092 -0.2686 -0.2681 0.4704 0.4709 0.6990 0.6991 1.3848 1.3852 1.7728 1.7734 2.2781 2.2788 2.4389 2.4401 2.9148 2.9154 2.9917 2.9921 k = 0.4655 0.2688 1.3324 ( 2822 PWs) bands (ev): -12.3000 -12.3000 -12.1816 -12.1815 -12.0901 -12.0901 -9.2373 -9.2373 -3.9247 -3.9247 -3.4202 -3.4202 -3.1518 -3.1518 -2.6705 -2.6705 -2.4932 -2.4932 -2.2928 -2.2928 -0.7837 -0.7835 -0.2800 -0.2796 0.4502 0.4505 0.6939 0.6940 1.3860 1.3863 1.7800 1.7804 2.3014 2.3021 2.4248 2.4258 2.9152 2.9156 2.9953 2.9956 k = 0.4828 0.2787 1.3324 ( 2822 PWs) bands (ev): -12.2976 -12.2976 -12.1838 -12.1838 -12.0903 -12.0903 -9.2372 -9.2372 -3.9252 -3.9252 -3.4230 -3.4230 -3.1526 -3.1525 -2.6721 -2.6721 -2.4890 -2.4890 -2.2913 -2.2913 -0.7675 -0.7674 -0.2872 -0.2870 0.4374 0.4376 0.6911 0.6911 1.3868 1.3869 1.7844 1.7846 2.3187 2.3191 2.4134 2.4141 2.9154 2.9156 2.9976 2.9978 k = 0.5000 0.2887 1.3324 ( 2816 PWs) bands (ev): -12.2968 -12.2968 -12.1846 -12.1846 -12.0903 -12.0903 -9.2372 -9.2372 -3.9253 -3.9253 -3.4239 -3.4239 -3.1528 -3.1528 -2.6726 -2.6726 -2.4876 -2.4876 -2.2908 -2.2908 -0.7619 -0.7619 -0.2895 -0.2895 0.4332 0.4332 0.6902 0.6902 1.3871 1.3871 1.7860 1.7860 2.3256 2.3256 2.4089 2.4089 2.9156 2.9156 2.9985 2.9985 k = 0.5000 0.2887 1.3324 ( 2816 PWs) bands (ev): -12.2968 -12.2968 -12.1846 -12.1846 -12.0903 -12.0903 -9.2372 -9.2372 -3.9253 -3.9253 -3.4239 -3.4239 -3.1528 -3.1528 -2.6726 -2.6726 -2.4876 -2.4876 -2.2908 -2.2908 -0.7619 -0.7619 -0.2895 -0.2895 0.4332 0.4332 0.6902 0.6902 1.3871 1.3871 1.7860 1.7860 2.3256 2.3256 2.4089 2.4089 2.9156 2.9156 2.9985 2.9985 k = 0.4902 0.3057 1.3324 ( 2824 PWs) bands (ev): -12.2966 -12.2966 -12.1846 -12.1846 -12.0905 -12.0905 -9.2372 -9.2372 -3.9248 -3.9248 -3.4254 -3.4254 -3.1526 -3.1525 -2.6738 -2.6738 -2.4866 -2.4865 -2.2899 -2.2899 -0.7602 -0.7602 -0.2898 -0.2896 0.4258 0.4262 0.6960 0.6964 1.3865 1.3873 1.7858 1.7868 2.3248 2.3249 2.4071 2.4079 2.9165 2.9171 2.9989 2.9990 k = 0.4804 0.3226 1.3324 ( 2828 PWs) bands (ev): -12.2962 -12.2962 -12.1846 -12.1846 -12.0910 -12.0910 -9.2372 -9.2372 -3.9231 -3.9231 -3.4296 -3.4296 -3.1519 -3.1518 -2.6773 -2.6772 -2.4836 -2.4834 -2.2872 -2.2872 -0.7553 -0.7552 -0.2903 -0.2900 0.4060 0.4067 0.7121 0.7129 1.3857 1.3871 1.7864 1.7884 2.3223 2.3225 2.4029 2.4044 2.9200 2.9211 3.0003 3.0003 k = 0.4706 0.3396 1.3324 ( 2828 PWs) bands (ev): -12.2954 -12.2954 -12.1846 -12.1846 -12.0919 -12.0919 -9.2371 -9.2371 -3.9203 -3.9203 -3.4366 -3.4365 -3.1508 -3.1507 -2.6828 -2.6827 -2.4786 -2.4783 -2.2829 -2.2829 -0.7470 -0.7469 -0.2911 -0.2907 0.3773 0.3782 0.7350 0.7361 1.3846 1.3867 1.7878 1.7906 2.3182 2.3185 2.3967 2.3987 2.9256 2.9272 3.0025 3.0026 k = 0.4608 0.3566 1.3324 ( 2820 PWs) bands (ev): -12.2943 -12.2943 -12.1846 -12.1846 -12.0931 -12.0931 -9.2371 -9.2371 -3.9165 -3.9165 -3.4459 -3.4458 -3.1493 -3.1492 -2.6901 -2.6899 -2.4718 -2.4715 -2.2773 -2.2773 -0.7354 -0.7353 -0.2921 -0.2915 0.3427 0.3437 0.7616 0.7627 1.3833 1.3861 1.7897 1.7935 2.3124 2.3128 2.3891 2.3916 2.9331 2.9352 3.0056 3.0057 k = 0.4510 0.3736 1.3324 ( 2816 PWs) bands (ev): -12.2929 -12.2929 -12.1847 -12.1847 -12.0945 -12.0945 -9.2370 -9.2370 -3.9116 -3.9116 -3.4574 -3.4573 -3.1474 -3.1472 -2.6989 -2.6987 -2.4637 -2.4633 -2.2706 -2.2706 -0.7206 -0.7204 -0.2933 -0.2926 0.3042 0.3053 0.7895 0.7908 1.3819 1.3853 1.7923 1.7968 2.3048 2.3054 2.3807 2.3837 2.9420 2.9445 3.0094 3.0096 k = 0.4412 0.3906 1.3324 ( 2816 PWs) bands (ev): -12.2912 -12.2912 -12.1848 -12.1848 -12.0962 -12.0962 -9.2370 -9.2370 -3.9058 -3.9058 -3.4706 -3.4705 -3.1451 -3.1450 -2.7087 -2.7085 -2.4545 -2.4540 -2.2633 -2.2633 -0.7024 -0.7022 -0.2947 -0.2939 0.2630 0.2641 0.8176 0.8189 1.3804 1.3843 1.7952 1.8006 2.2955 2.2963 2.3722 2.3755 2.9518 2.9546 3.0139 3.0141 k = 0.4314 0.4075 1.3324 ( 2824 PWs) bands (ev): -12.2893 -12.2893 -12.1849 -12.1849 -12.0981 -12.0981 -9.2369 -9.2369 -3.8992 -3.8992 -3.4853 -3.4852 -3.1427 -3.1425 -2.7192 -2.7190 -2.4446 -2.4440 -2.2556 -2.2556 -0.6810 -0.6807 -0.2963 -0.2953 0.2197 0.2208 0.8448 0.8461 1.3788 1.3833 1.7986 1.8046 2.2847 2.2859 2.3641 2.3676 2.9621 2.9651 3.0190 3.0192 k = 0.4216 0.4245 1.3324 ( 2820 PWs) bands (ev): -12.2872 -12.2872 -12.1852 -12.1852 -12.1001 -12.1001 -9.2368 -9.2368 -3.8919 -3.8919 -3.5009 -3.5008 -3.1400 -3.1399 -2.7300 -2.7297 -2.4344 -2.4337 -2.2477 -2.2477 -0.6563 -0.6560 -0.2979 -0.2968 0.1749 0.1759 0.8705 0.8718 1.3773 1.3822 1.8022 1.8089 2.2731 2.2746 2.3566 2.3602 2.9724 2.9757 3.0247 3.0249 k = 0.4118 0.4415 1.3324 ( 2810 PWs) bands (ev): -12.2849 -12.2849 -12.1856 -12.1856 -12.1021 -12.1021 -9.2367 -9.2367 -3.8839 -3.8839 -3.5171 -3.5169 -3.1373 -3.1371 -2.7407 -2.7404 -2.4241 -2.4234 -2.2401 -2.2401 -0.6285 -0.6282 -0.2995 -0.2982 0.1288 0.1298 0.8943 0.8956 1.3759 1.3813 1.8060 1.8132 2.2614 2.2632 2.3498 2.3534 2.9825 2.9860 3.0307 3.0309 k = 0.4020 0.4585 1.3324 ( 2806 PWs) bands (ev): -12.2825 -12.2825 -12.1861 -12.1861 -12.1042 -12.1042 -9.2366 -9.2366 -3.8756 -3.8756 -3.5334 -3.5332 -3.1345 -3.1343 -2.7511 -2.7508 -2.4142 -2.4134 -2.2329 -2.2329 -0.5976 -0.5973 -0.3009 -0.2996 0.0816 0.0826 0.9157 0.9170 1.3747 1.3804 1.8097 1.8175 2.2501 2.2522 2.3435 2.3471 2.9919 2.9956 3.0369 3.0371 k = 0.3922 0.4755 1.3324 ( 2802 PWs) bands (ev): -12.2800 -12.2799 -12.1868 -12.1868 -12.1061 -12.1061 -9.2365 -9.2365 -3.8672 -3.8672 -3.5493 -3.5491 -3.1319 -3.1316 -2.7607 -2.7604 -2.4049 -2.4041 -2.2262 -2.2262 -0.5639 -0.5635 -0.3021 -0.3007 0.0335 0.0345 0.9344 0.9356 1.3737 1.3796 1.8134 1.8216 2.2399 2.2423 2.3377 2.3414 3.0005 3.0043 3.0431 3.0432 k = 0.3824 0.4924 1.3324 ( 2798 PWs) bands (ev): -12.2775 -12.2774 -12.1877 -12.1877 -12.1079 -12.1079 -9.2364 -9.2364 -3.8589 -3.8588 -3.5643 -3.5641 -3.1294 -3.1292 -2.7694 -2.7690 -2.3965 -2.3957 -2.2204 -2.2204 -0.5276 -0.5272 -0.3029 -0.3014 -0.0153 -0.0144 0.9501 0.9514 1.3728 1.3790 1.8169 1.8254 2.2312 2.2339 2.3325 2.3361 3.0081 3.0120 3.0491 3.0492 k = 0.3725 0.5094 1.3324 ( 2798 PWs) bands (ev): -12.2751 -12.2751 -12.1886 -12.1886 -12.1095 -12.1095 -9.2364 -9.2364 -3.8511 -3.8511 -3.5778 -3.5776 -3.1273 -3.1270 -2.7769 -2.7765 -2.3893 -2.3884 -2.2155 -2.2154 -0.4892 -0.4888 -0.3029 -0.3012 -0.0646 -0.0637 0.9629 0.9641 1.3722 1.3786 1.8200 1.8288 2.2245 2.2273 2.3277 2.3314 3.0144 3.0184 3.0545 3.0546 k = 0.3627 0.5264 1.3324 ( 2794 PWs) bands (ev): -12.2729 -12.2729 -12.1897 -12.1896 -12.1107 -12.1107 -9.2363 -9.2363 -3.8443 -3.8443 -3.5893 -3.5891 -3.1256 -3.1253 -2.7830 -2.7825 -2.3834 -2.3825 -2.2115 -2.2115 -0.4497 -0.4493 -0.3014 -0.2997 -0.1140 -0.1131 0.9725 0.9737 1.3717 1.3783 1.8226 1.8317 2.2197 2.2227 2.3236 2.3273 3.0195 3.0235 3.0593 3.0593 k = 0.3529 0.5434 1.3324 ( 2794 PWs) bands (ev): -12.2712 -12.2711 -12.1906 -12.1906 -12.1116 -12.1116 -9.2363 -9.2363 -3.8390 -3.8390 -3.5981 -3.5979 -3.1243 -3.1240 -2.7874 -2.7869 -2.3790 -2.3781 -2.2087 -2.2086 -0.4115 -0.4112 -0.2970 -0.2951 -0.1627 -0.1619 0.9791 0.9803 1.3715 1.3781 1.8247 1.8339 2.2169 2.2199 2.3203 2.3239 3.0231 3.0272 3.0630 3.0630 k = 0.3431 0.5604 1.3324 ( 2786 PWs) bands (ev): -12.2700 -12.2699 -12.1913 -12.1912 -12.1122 -12.1122 -9.2362 -9.2362 -3.8356 -3.8356 -3.6037 -3.6035 -3.1235 -3.1232 -2.7901 -2.7896 -2.3763 -2.3753 -2.2069 -2.2069 -0.3808 -0.3805 -0.2857 -0.2836 -0.2082 -0.2076 0.9829 0.9841 1.3714 1.3781 1.8260 1.8354 2.2156 2.2188 2.3180 2.3216 3.0253 3.0294 3.0654 3.0654 k = 0.3333 0.5774 1.3324 ( 2778 PWs) bands (ev): -12.2695 -12.2695 -12.1915 -12.1915 -12.1124 -12.1124 -9.2362 -9.2362 -3.8344 -3.8344 -3.6056 -3.6054 -3.1232 -3.1229 -2.7910 -2.7905 -2.3753 -2.3744 -2.2063 -2.2063 -0.3683 -0.3680 -0.2714 -0.2687 -0.2362 -0.2362 0.9841 0.9853 1.3713 1.3781 1.8265 1.8359 2.2154 2.2186 2.3171 2.3208 3.0261 3.0302 3.0662 3.0663 k = 0.3333 0.5774 1.3324 ( 2778 PWs) bands (ev): -12.2695 -12.2695 -12.1915 -12.1915 -12.1124 -12.1124 -9.2362 -9.2362 -3.8344 -3.8344 -3.6056 -3.6054 -3.1232 -3.1229 -2.7910 -2.7905 -2.3753 -2.3744 -2.2063 -2.2063 -0.3683 -0.3680 -0.2714 -0.2687 -0.2362 -0.2362 0.9841 0.9853 1.3713 1.3781 1.8265 1.8359 2.2154 2.2186 2.3171 2.3208 3.0261 3.0302 3.0662 3.0663 k = 0.3232 0.5599 1.3324 ( 2786 PWs) bands (ev): -12.2700 -12.2700 -12.1912 -12.1912 -12.1122 -12.1122 -9.2362 -9.2362 -3.8356 -3.8356 -3.6036 -3.6034 -3.1235 -3.1232 -2.7900 -2.7896 -2.3764 -2.3754 -2.2070 -2.2069 -0.3829 -0.3826 -0.2853 -0.2831 -0.2066 -0.2059 0.9830 0.9842 1.3713 1.3780 1.8260 1.8353 2.2154 2.2185 2.3182 2.3219 3.0253 3.0294 3.0653 3.0653 k = 0.3131 0.5424 1.3324 ( 2790 PWs) bands (ev): -12.2717 -12.2716 -12.1901 -12.1900 -12.1116 -12.1116 -9.2363 -9.2363 -3.8390 -3.8390 -3.5977 -3.5975 -3.1242 -3.1239 -2.7872 -2.7868 -2.3795 -2.3786 -2.2088 -2.2088 -0.4213 -0.4210 -0.2927 -0.2908 -0.1569 -0.1561 0.9799 0.9811 1.3713 1.3780 1.8242 1.8334 2.2144 2.2175 2.3220 2.3256 3.0230 3.0271 3.0624 3.0624 k = 0.3030 0.5249 1.3324 ( 2798 PWs) bands (ev): -12.2744 -12.2744 -12.1881 -12.1880 -12.1108 -12.1108 -9.2363 -9.2363 -3.8442 -3.8442 -3.5884 -3.5882 -3.1252 -3.1249 -2.7826 -2.7821 -2.3848 -2.3839 -2.2119 -2.2119 -0.4710 -0.4707 -0.2921 -0.2903 -0.1015 -0.1007 0.9754 0.9766 1.3713 1.3779 1.8210 1.8300 2.2116 2.2146 2.3287 2.3324 3.0194 3.0234 3.0576 3.0576 k = 0.2929 0.5074 1.3324 ( 2810 PWs) bands (ev): -12.2783 -12.2782 -12.1852 -12.1852 -12.1097 -12.1096 -9.2364 -9.2364 -3.8505 -3.8505 -3.5762 -3.5760 -3.1265 -3.1262 -2.7763 -2.7759 -2.3923 -2.3914 -2.2161 -2.2161 -0.5253 -0.5249 -0.2877 -0.2859 -0.0431 -0.0423 0.9699 0.9711 1.3712 1.3776 1.8162 1.8251 2.2064 2.2093 2.3385 2.3421 3.0146 3.0185 3.0509 3.0511 k = 0.2828 0.4899 1.3324 ( 2810 PWs) bands (ev): -12.2830 -12.2830 -12.1816 -12.1816 -12.1083 -12.1083 -9.2366 -9.2366 -3.8574 -3.8574 -3.5616 -3.5615 -3.1278 -3.1275 -2.7685 -2.7681 -2.4020 -2.4012 -2.2215 -2.2215 -0.5817 -0.5813 -0.2806 -0.2789 0.0173 0.0181 0.9641 0.9653 1.3709 1.3772 1.8098 1.8184 2.1985 2.2012 2.3510 2.3546 3.0087 3.0126 3.0428 3.0430 k = 0.2727 0.4724 1.3324 ( 2806 PWs) bands (ev): -12.2886 -12.2886 -12.1774 -12.1773 -12.1067 -12.1066 -9.2367 -9.2367 -3.8644 -3.8644 -3.5452 -3.5450 -3.1290 -3.1287 -2.7593 -2.7589 -2.4140 -2.4132 -2.2280 -2.2280 -0.6392 -0.6389 -0.2713 -0.2696 0.0789 0.0797 0.9584 0.9596 1.3705 1.3766 1.8016 1.8099 2.1878 2.1904 2.3658 2.3693 3.0018 3.0056 3.0336 3.0338 k = 0.2626 0.4549 1.3324 ( 2810 PWs) bands (ev): -12.2948 -12.2948 -12.1726 -12.1726 -12.1049 -12.1049 -9.2369 -9.2369 -3.8711 -3.8711 -3.5273 -3.5271 -3.1300 -3.1298 -2.7490 -2.7487 -2.4282 -2.4275 -2.2355 -2.2354 -0.6976 -0.6973 -0.2599 -0.2582 0.1411 0.1419 0.9534 0.9546 1.3698 1.3758 1.7914 1.7994 2.1742 2.1766 2.3821 2.3856 2.9941 2.9978 3.0236 3.0239 k = 0.2525 0.4374 1.3324 ( 2810 PWs) bands (ev): -12.3015 -12.3015 -12.1674 -12.1674 -12.1030 -12.1030 -9.2371 -9.2371 -3.8772 -3.8771 -3.5082 -3.5080 -3.1307 -3.1305 -2.7377 -2.7374 -2.4447 -2.4440 -2.2439 -2.2438 -0.7565 -0.7562 -0.2461 -0.2445 0.2034 0.2041 0.9496 0.9508 1.3690 1.3747 1.7793 1.7869 2.1577 2.1599 2.3996 2.4031 2.9857 2.9894 3.0133 3.0136 k = 0.2424 0.4199 1.3324 ( 2810 PWs) bands (ev): -12.3086 -12.3086 -12.1620 -12.1620 -12.1009 -12.1009 -9.2374 -9.2374 -3.8824 -3.8824 -3.4881 -3.4879 -3.1310 -3.1308 -2.7256 -2.7252 -2.4633 -2.4626 -2.2531 -2.2531 -0.8156 -0.8154 -0.2300 -0.2285 0.2650 0.2658 0.9478 0.9490 1.3679 1.3734 1.7651 1.7723 2.1381 2.1402 2.4179 2.4213 2.9769 2.9804 3.0030 3.0033 k = 0.2323 0.4024 1.3324 ( 2802 PWs) bands (ev): -12.3159 -12.3159 -12.1563 -12.1562 -12.0988 -12.0988 -9.2377 -9.2377 -3.8866 -3.8866 -3.4673 -3.4671 -3.1307 -3.1306 -2.7127 -2.7124 -2.4839 -2.4833 -2.2631 -2.2631 -0.8749 -0.8747 -0.2114 -0.2100 0.3253 0.3260 0.9486 0.9497 1.3666 1.3718 1.7490 1.7558 2.1155 2.1174 2.4366 2.4399 2.9677 2.9711 2.9931 2.9934 k = 0.2222 0.3849 1.3324 ( 2806 PWs) bands (ev): -12.3234 -12.3234 -12.1504 -12.1504 -12.0967 -12.0967 -9.2380 -9.2380 -3.8897 -3.8897 -3.4458 -3.4457 -3.1300 -3.1298 -2.6994 -2.6991 -2.5066 -2.5060 -2.2739 -2.2739 -0.9341 -0.9339 -0.1903 -0.1889 0.3833 0.3840 0.9526 0.9537 1.3650 1.3700 1.7309 1.7373 2.0898 2.0914 2.4553 2.4585 2.9581 2.9614 2.9838 2.9840 k = 0.2121 0.3674 1.3324 ( 2806 PWs) bands (ev): -12.3310 -12.3310 -12.1445 -12.1445 -12.0945 -12.0945 -9.2383 -9.2383 -3.8916 -3.8916 -3.4239 -3.4237 -3.1285 -3.1284 -2.6857 -2.6854 -2.5311 -2.5305 -2.2852 -2.2852 -0.9931 -0.9929 -0.1666 -0.1653 0.4381 0.4387 0.9609 0.9620 1.3632 1.3680 1.7110 1.7170 2.0608 2.0622 2.4740 2.4771 2.9483 2.9514 2.9752 2.9754 k = 0.2020 0.3499 1.3324 ( 2806 PWs) bands (ev): -12.3385 -12.3385 -12.1385 -12.1385 -12.0923 -12.0922 -9.2387 -9.2387 -3.8922 -3.8922 -3.4016 -3.4014 -3.1265 -3.1264 -2.6717 -2.6714 -2.5573 -2.5567 -2.2971 -2.2971 -1.0517 -1.0516 -0.1403 -0.1391 0.4884 0.4889 0.9744 0.9754 1.3612 1.3657 1.6895 1.6951 2.0286 2.0299 2.4925 2.4955 2.9381 2.9411 2.9675 2.9677 k = 0.1919 0.3324 1.3324 ( 2802 PWs) bands (ev): -12.3461 -12.3460 -12.1325 -12.1325 -12.0900 -12.0900 -9.2391 -9.2391 -3.8915 -3.8915 -3.3789 -3.3788 -3.1238 -3.1237 -2.6576 -2.6573 -2.5850 -2.5845 -2.3093 -2.3093 -1.1098 -1.1097 -0.1112 -0.1101 0.5331 0.5335 0.9941 0.9949 1.3591 1.3633 1.6667 1.6718 1.9933 1.9944 2.5106 2.5135 2.9277 2.9305 2.9607 2.9609 k = 0.1818 0.3149 1.3324 ( 2802 PWs) bands (ev): -12.3535 -12.3535 -12.1266 -12.1266 -12.0878 -12.0878 -9.2395 -9.2395 -3.8894 -3.8894 -3.3561 -3.3559 -3.1205 -3.1204 -2.6435 -2.6432 -2.6141 -2.6136 -2.3219 -2.3219 -1.1672 -1.1671 -0.0796 -0.0785 0.5715 0.5718 1.0203 1.0211 1.3568 1.3608 1.6426 1.6474 1.9550 1.9559 2.5282 2.5310 2.9169 2.9195 2.9548 2.9550 k = 0.1717 0.2974 1.3324 ( 2798 PWs) bands (ev): -12.3607 -12.3607 -12.1209 -12.1208 -12.0857 -12.0857 -9.2399 -9.2399 -3.8861 -3.8861 -3.3331 -3.3329 -3.1166 -3.1165 -2.6443 -2.6441 -2.6292 -2.6291 -2.3347 -2.3347 -1.2237 -1.2236 -0.0453 -0.0443 0.6032 0.6034 1.0532 1.0539 1.3544 1.3581 1.6177 1.6221 1.9138 1.9145 2.5454 2.5481 2.9057 2.9082 2.9499 2.9499 k = 0.1616 0.2799 1.3324 ( 2802 PWs) bands (ev): -12.3678 -12.3678 -12.1152 -12.1152 -12.0836 -12.0836 -9.2403 -9.2403 -3.8814 -3.8814 -3.3100 -3.3099 -3.1121 -3.1120 -2.6755 -2.6752 -2.6155 -2.6154 -2.3477 -2.3476 -1.2792 -1.2791 -0.0084 -0.0075 0.6286 0.6287 1.0920 1.0926 1.3519 1.3553 1.5922 1.5962 1.8700 1.8705 2.5620 2.5645 2.8940 2.8963 2.9457 2.9457 k = 0.1515 0.2624 1.3324 ( 2806 PWs) bands (ev): -12.3746 -12.3746 -12.1097 -12.1097 -12.0815 -12.0815 -9.2408 -9.2408 -3.8755 -3.8755 -3.2870 -3.2869 -3.1071 -3.1070 -2.7073 -2.7070 -2.6020 -2.6019 -2.3607 -2.3606 -1.3334 -1.3333 0.0310 0.0318 0.6483 0.6484 1.1356 1.1361 1.3493 1.3525 1.5665 1.5702 1.8238 1.8241 2.5779 2.5803 2.8818 2.8839 2.9422 2.9422 k = 0.1414 0.2449 1.3324 ( 2802 PWs) bands (ev): -12.3811 -12.3811 -12.1044 -12.1044 -12.0796 -12.0796 -9.2412 -9.2412 -3.8685 -3.8684 -3.2641 -3.2640 -3.1016 -3.1015 -2.7396 -2.7394 -2.5889 -2.5887 -2.3736 -2.3736 -1.3861 -1.3860 0.0727 0.0734 0.6636 0.6636 1.1823 1.1828 1.3468 1.3497 1.5408 1.5442 1.7756 1.7758 2.5932 2.5955 2.8690 2.8710 2.9394 2.9394 k = 0.1313 0.2274 1.3324 ( 2802 PWs) bands (ev): -12.3873 -12.3873 -12.0994 -12.0994 -12.0777 -12.0777 -9.2416 -9.2416 -3.8603 -3.8603 -3.2415 -3.2413 -3.0958 -3.0957 -2.7721 -2.7718 -2.5762 -2.5761 -2.3864 -2.3863 -1.4371 -1.4370 0.1168 0.1174 0.6754 0.6755 1.2305 1.2310 1.3442 1.3469 1.5155 1.5185 1.7260 1.7261 2.6077 2.6098 2.8556 2.8575 2.9371 2.9371 k = 0.1212 0.2099 1.3324 ( 2804 PWs) bands (ev): -12.3932 -12.3932 -12.0946 -12.0946 -12.0759 -12.0759 -9.2421 -9.2421 -3.8512 -3.8512 -3.2192 -3.2191 -3.0897 -3.0896 -2.8044 -2.8042 -2.5642 -2.5640 -2.3989 -2.3988 -1.4861 -1.4861 0.1630 0.1635 0.6846 0.6847 1.2783 1.2788 1.3419 1.3443 1.4908 1.4935 1.6757 1.6758 2.6214 2.6234 2.8417 2.8434 2.9352 2.9353 k = 0.1111 0.1925 1.3324 ( 2808 PWs) bands (ev): -12.3987 -12.3987 -12.0901 -12.0901 -12.0742 -12.0742 -9.2425 -9.2425 -3.8413 -3.8413 -3.1974 -3.1973 -3.0834 -3.0833 -2.8363 -2.8361 -2.5527 -2.5526 -2.4110 -2.4110 -1.5330 -1.5330 0.2111 0.2116 0.6918 0.6919 1.3225 1.3234 1.3403 1.3421 1.4670 1.4694 1.6264 1.6266 2.6343 2.6362 2.8272 2.8289 2.9338 2.9338 k = 0.1010 0.1750 1.3324 ( 2796 PWs) bands (ev): -12.4038 -12.4038 -12.0859 -12.0859 -12.0727 -12.0727 -9.2428 -9.2428 -3.8307 -3.8307 -3.1762 -3.1761 -3.0770 -3.0770 -2.8675 -2.8673 -2.5420 -2.5419 -2.4227 -2.4226 -1.5774 -1.5773 0.2611 0.2615 0.6977 0.6978 1.3360 1.3383 1.3623 1.3625 1.4446 1.4466 1.5820 1.5823 2.6464 2.6481 2.8124 2.8140 2.9327 2.9327 k = 0.0909 0.1575 1.3324 ( 2792 PWs) bands (ev): -12.4085 -12.4085 -12.0821 -12.0821 -12.0712 -12.0712 -9.2432 -9.2432 -3.8197 -3.8197 -3.1560 -3.1559 -3.0706 -3.0706 -2.8975 -2.8974 -2.5321 -2.5320 -2.4337 -2.4336 -1.6190 -1.6190 0.3126 0.3130 0.7024 0.7026 1.3342 1.3362 1.3823 1.3826 1.4235 1.4253 1.5521 1.5526 2.6574 2.6590 2.7975 2.7989 2.9318 2.9318 k = 0.0808 0.1400 1.3324 ( 2792 PWs) bands (ev): -12.4128 -12.4128 -12.0785 -12.0785 -12.0699 -12.0699 -9.2436 -9.2436 -3.8085 -3.8085 -3.1368 -3.1367 -3.0645 -3.0645 -2.9262 -2.9260 -2.5230 -2.5230 -2.4440 -2.4440 -1.6576 -1.6575 0.3654 0.3657 0.7063 0.7064 1.3322 1.3340 1.3714 1.3717 1.4038 1.4054 1.5505 1.5509 2.6675 2.6689 2.7825 2.7838 2.9311 2.9311 k = 0.0707 0.1225 1.3324 ( 2792 PWs) bands (ev): -12.4165 -12.4165 -12.0754 -12.0754 -12.0688 -12.0688 -9.2439 -9.2439 -3.7974 -3.7973 -3.1190 -3.1189 -3.0586 -3.0586 -2.9529 -2.9528 -2.5149 -2.5149 -2.4535 -2.4535 -1.6927 -1.6927 0.4192 0.4194 0.7095 0.7096 1.3292 1.3306 1.3352 1.3354 1.3860 1.3874 1.5720 1.5722 2.6765 2.6777 2.7679 2.7691 2.9306 2.9306 k = 0.0606 0.1050 1.3324 ( 2792 PWs) bands (ev): -12.4199 -12.4199 -12.0727 -12.0727 -12.0678 -12.0677 -9.2442 -9.2442 -3.7866 -3.7866 -3.1027 -3.1027 -3.0532 -3.0532 -2.9774 -2.9773 -2.5078 -2.5077 -2.4620 -2.4620 -1.7242 -1.7241 0.4734 0.4736 0.7121 0.7122 1.2845 1.2847 1.3290 1.3302 1.3703 1.3715 1.6014 1.6015 2.6844 2.6855 2.7540 2.7550 2.9301 2.9301 k = 0.0505 0.0875 1.3324 ( 2792 PWs) bands (ev): -12.4227 -12.4227 -12.0703 -12.0703 -12.0669 -12.0669 -9.2444 -9.2444 -3.7766 -3.7766 -3.0883 -3.0883 -3.0484 -3.0483 -2.9992 -2.9991 -2.5017 -2.5016 -2.4695 -2.4695 -1.7515 -1.7515 0.5275 0.5277 0.7142 0.7143 1.2314 1.2315 1.3275 1.3284 1.3569 1.3579 1.6309 1.6310 2.6913 2.6921 2.7412 2.7420 2.9298 2.9298 k = 0.0404 0.0700 1.3324 ( 2788 PWs) bands (ev): -12.4250 -12.4250 -12.0684 -12.0684 -12.0662 -12.0662 -9.2446 -9.2446 -3.7677 -3.7677 -3.0760 -3.0760 -3.0442 -3.0442 -3.0178 -3.0177 -2.4966 -2.4966 -2.4758 -2.4758 -1.7745 -1.7745 0.5805 0.5806 0.7160 0.7160 1.1780 1.1781 1.3261 1.3269 1.3459 1.3467 1.6575 1.6575 2.6969 2.6976 2.7299 2.7306 2.9295 2.9295 k = 0.0303 0.0525 1.3324 ( 2786 PWs) bands (ev): -12.4268 -12.4268 -12.0668 -12.0668 -12.0656 -12.0656 -9.2448 -9.2448 -3.7603 -3.7603 -3.0662 -3.0662 -3.0409 -3.0408 -3.0328 -3.0327 -2.4926 -2.4926 -2.4808 -2.4808 -1.7927 -1.7927 0.6305 0.6306 0.7173 0.7174 1.1270 1.1271 1.3248 1.3253 1.3376 1.3380 1.6794 1.6794 2.7013 2.7018 2.7205 2.7211 2.9293 2.9293 k = 0.0202 0.0350 1.3324 ( 2786 PWs) bands (ev): -12.4281 -12.4281 -12.0658 -12.0658 -12.0652 -12.0652 -9.2449 -9.2449 -3.7547 -3.7547 -3.0590 -3.0590 -3.0441 -3.0440 -3.0381 -3.0381 -2.4897 -2.4897 -2.4845 -2.4845 -1.8059 -1.8059 0.6744 0.6744 0.7183 0.7183 1.0822 1.0822 1.3233 1.3236 1.3321 1.3323 1.6957 1.6957 2.7042 2.7045 2.7138 2.7141 2.9292 2.9292 k = 0.0101 0.0175 1.3324 ( 2794 PWs) bands (ev): -12.4289 -12.4289 -12.0651 -12.0651 -12.0650 -12.0650 -9.2449 -9.2449 -3.7513 -3.7513 -3.0547 -3.0547 -3.0507 -3.0507 -3.0367 -3.0367 -2.4880 -2.4880 -2.4867 -2.4866 -1.8140 -1.8140 0.7061 0.7061 0.7192 0.7192 1.0494 1.0494 1.3219 1.3219 1.3294 1.3294 1.7058 1.7058 2.7054 2.7054 2.7102 2.7103 2.9291 2.9291 k = 0.0000 0.0000 1.3324 ( 2794 PWs) bands (ev): -12.4292 -12.4292 -12.0649 -12.0649 -12.0649 -12.0649 -9.2450 -9.2450 -3.7501 -3.7501 -3.0538 -3.0538 -3.0524 -3.0524 -3.0362 -3.0362 -2.4877 -2.4877 -2.4872 -2.4872 -1.8167 -1.8167 0.7162 0.7162 0.7215 0.7215 1.0370 1.0370 1.3212 1.3212 1.3286 1.3286 1.7091 1.7091 2.7052 2.7052 2.7096 2.7096 2.9291 2.9291 k = 0.5000 0.2887 1.3324 ( 2816 PWs) bands (ev): -12.2968 -12.2968 -12.1846 -12.1846 -12.0903 -12.0903 -9.2372 -9.2372 -3.9253 -3.9253 -3.4239 -3.4239 -3.1528 -3.1528 -2.6726 -2.6726 -2.4876 -2.4876 -2.2908 -2.2908 -0.7619 -0.7619 -0.2895 -0.2895 0.4332 0.4332 0.6902 0.6902 1.3871 1.3871 1.7860 1.7860 2.3256 2.3256 2.4089 2.4089 2.9156 2.9156 2.9985 2.9985 k = 0.5000 0.2887 1.3122 ( 2818 PWs) bands (ev): -12.2983 -12.2983 -12.1861 -12.1861 -12.0918 -12.0918 -9.2386 -9.2386 -3.9259 -3.9258 -3.4270 -3.4268 -3.1489 -3.1487 -2.6699 -2.6698 -2.4906 -2.4903 -2.2875 -2.2872 -0.7630 -0.7628 -0.2909 -0.2908 0.4323 0.4325 0.6888 0.6888 1.3902 1.3903 1.7882 1.7884 2.3247 2.3248 2.4072 2.4075 2.9122 2.9132 3.0046 3.0056 k = 0.5000 0.2887 1.2921 ( 2814 PWs) bands (ev): -12.3027 -12.3027 -12.1907 -12.1906 -12.0961 -12.0961 -9.2429 -9.2429 -3.9275 -3.9274 -3.4357 -3.4353 -3.1373 -3.1368 -2.6617 -2.6616 -2.4991 -2.4985 -2.2772 -2.2768 -0.7661 -0.7657 -0.2949 -0.2945 0.4301 0.4303 0.6847 0.6848 1.3995 1.3997 1.7949 1.7954 2.3221 2.3223 2.4024 2.4030 2.9049 2.9066 3.0223 3.0238 k = 0.5000 0.2887 1.2719 ( 2818 PWs) bands (ev): -12.3102 -12.3102 -12.1982 -12.1982 -12.1032 -12.1032 -9.2500 -9.2500 -3.9304 -3.9302 -3.4491 -3.4486 -3.1188 -3.1181 -2.6481 -2.6479 -2.5127 -2.5118 -2.2604 -2.2598 -0.7711 -0.7705 -0.3014 -0.3009 0.4263 0.4267 0.6780 0.6782 1.4149 1.4151 1.8060 1.8066 2.3178 2.3180 2.3947 2.3955 2.8963 2.8982 3.0490 3.0507 k = 0.5000 0.2887 1.2517 ( 2816 PWs) bands (ev): -12.3205 -12.3205 -12.2087 -12.2086 -12.1131 -12.1131 -9.2599 -9.2599 -3.9347 -3.9345 -3.4661 -3.4655 -3.0941 -3.0934 -2.6292 -2.6288 -2.5309 -2.5299 -2.2374 -2.2368 -0.7779 -0.7771 -0.3102 -0.3096 0.4213 0.4217 0.6689 0.6691 1.4360 1.4364 1.8213 1.8221 2.3118 2.3122 2.3843 2.3853 2.8875 2.8894 3.0832 3.0849 k = 0.5000 0.2887 1.2315 ( 2820 PWs) bands (ev): -12.3337 -12.3337 -12.2221 -12.2220 -12.1258 -12.1258 -9.2726 -9.2726 -3.9408 -3.9406 -3.4856 -3.4850 -3.0641 -3.0633 -2.6050 -2.6045 -2.5534 -2.5523 -2.2086 -2.2080 -0.7862 -0.7853 -0.3213 -0.3205 0.4149 0.4154 0.6576 0.6578 1.4626 1.4630 1.8403 1.8413 2.3042 2.3047 2.3713 2.3725 2.8786 2.8805 3.1240 3.1257 k = 0.5000 0.2887 1.2113 ( 2820 PWs) bands (ev): -12.3497 -12.3496 -12.2383 -12.2382 -12.1411 -12.1411 -9.2879 -9.2879 -3.9492 -3.9489 -3.5069 -3.5062 -3.0293 -3.0284 -2.5823 -2.5803 -2.5742 -2.5727 -2.1744 -2.1738 -0.7958 -0.7947 -0.3344 -0.3334 0.4074 0.4080 0.6443 0.6446 1.4941 1.4946 1.8626 1.8638 2.2952 2.2958 2.3563 2.3577 2.8697 2.8716 3.1712 3.1728 k = 0.5000 0.2887 1.1911 ( 2816 PWs) bands (ev): -12.3683 -12.3683 -12.2572 -12.2572 -12.1590 -12.1589 -9.3059 -9.3059 -3.9604 -3.9601 -3.5289 -3.5282 -2.9900 -2.9890 -2.6108 -2.6096 -2.5405 -2.5403 -2.1349 -2.1343 -0.8064 -0.8052 -0.3493 -0.3482 0.3989 0.3996 0.6293 0.6297 1.5302 1.5307 1.8878 1.8892 2.2847 2.2855 2.3396 2.3411 2.8609 2.8627 3.2243 3.2259 k = 0.5000 0.2887 1.1709 ( 2818 PWs) bands (ev): -12.3896 -12.3896 -12.2789 -12.2788 -12.1793 -12.1793 -9.3265 -9.3265 -3.9750 -3.9746 -3.5510 -3.5503 -2.9467 -2.9457 -2.6445 -2.6432 -2.5012 -2.5008 -2.0903 -2.0898 -0.8178 -0.8164 -0.3657 -0.3645 0.3895 0.3902 0.6130 0.6134 1.5701 1.5706 1.9150 1.9166 2.2727 2.2738 2.3218 2.3233 2.8520 2.8536 3.2829 3.2845 k = 0.5000 0.2887 1.1507 ( 2822 PWs) bands (ev): -12.4134 -12.4134 -12.3030 -12.3030 -12.2020 -12.2019 -9.3495 -9.3495 -3.9936 -3.9932 -3.5726 -3.5719 -2.8999 -2.8987 -2.6812 -2.6798 -2.4571 -2.4567 -2.0411 -2.0406 -0.8296 -0.8280 -0.3834 -0.3820 0.3791 0.3800 0.5958 0.5963 1.6132 1.6138 1.9435 1.9453 2.2595 2.2609 2.3035 2.3050 2.8429 2.8445 3.3466 3.3482 k = 0.5000 0.2887 1.1305 ( 2818 PWs) bands (ev): -12.4396 -12.4396 -12.3296 -12.3296 -12.2269 -12.2268 -9.3748 -9.3748 -4.0165 -4.0162 -3.5931 -3.5925 -2.8504 -2.8492 -2.7198 -2.7181 -2.4085 -2.4080 -1.9874 -1.9870 -0.8414 -0.8396 -0.4020 -0.4004 0.3681 0.3690 0.5781 0.5787 1.6590 1.6596 1.9723 1.9743 2.2453 2.2472 2.2856 2.2870 2.8338 2.8353 3.4147 3.4164 k = 0.5000 0.2887 1.1104 ( 2820 PWs) bands (ev): -12.4681 -12.4680 -12.3586 -12.3585 -12.2539 -12.2539 -9.4024 -9.4024 -4.0443 -4.0439 -3.6123 -3.6116 -2.8061 -2.8045 -2.7530 -2.7506 -2.3557 -2.3551 -1.9296 -1.9292 -0.8529 -0.8511 -0.4211 -0.4194 0.3562 0.3572 0.5605 0.5611 1.7064 1.7071 1.9996 2.0018 2.2310 2.2334 2.2688 2.2701 2.8246 2.8261 3.4866 3.4884 k = 0.5000 0.2887 1.0902 ( 2808 PWs) bands (ev): -12.4986 -12.4986 -12.3897 -12.3896 -12.2829 -12.2829 -9.4321 -9.4321 -4.0768 -4.0764 -3.6300 -3.6294 -2.8187 -2.8181 -2.7271 -2.7254 -2.2988 -2.2981 -1.8679 -1.8675 -0.8640 -0.8619 -0.4403 -0.4384 0.3434 0.3445 0.5437 0.5444 1.7545 1.7552 2.0232 2.0256 2.2181 2.2209 2.2541 2.2554 2.8155 2.8169 3.5615 3.5635 k = 0.5000 0.2887 1.0700 ( 2808 PWs) bands (ev): -12.5312 -12.5312 -12.4228 -12.4227 -12.3138 -12.3137 -9.4638 -9.4638 -4.1140 -4.1136 -3.6466 -3.6460 -2.8625 -2.8618 -2.6703 -2.6688 -2.2382 -2.2375 -1.8027 -1.8024 -0.8742 -0.8720 -0.4591 -0.4571 0.3297 0.3309 0.5282 0.5290 1.8020 1.8027 2.0398 2.0423 2.2089 2.2117 2.2434 2.2447 2.8065 2.8078 3.6387 3.6407 k = 0.5000 0.2887 1.0498 ( 2814 PWs) bands (ev): -12.5657 -12.5656 -12.4578 -12.4577 -12.3463 -12.3463 -9.4974 -9.4974 -4.1554 -4.1551 -3.6625 -3.6619 -2.9106 -2.9098 -2.6090 -2.6075 -2.1743 -2.1735 -1.7345 -1.7341 -0.8833 -0.8810 -0.4770 -0.4749 0.3147 0.3160 0.5150 0.5159 1.8470 1.8477 2.0464 2.0486 2.2036 2.2060 2.2406 2.2420 2.7976 2.7990 3.7171 3.7191 k = 0.5000 0.2887 1.0296 ( 2820 PWs) bands (ev): -12.6019 -12.6018 -12.4945 -12.4944 -12.3805 -12.3804 -9.5328 -9.5328 -4.2007 -4.2003 -3.6781 -3.6775 -2.9606 -2.9597 -2.5456 -2.5440 -2.1074 -2.1066 -1.6636 -1.6631 -0.8911 -0.8887 -0.4935 -0.4912 0.2985 0.2998 0.5048 0.5057 1.8866 1.8872 2.0429 2.0448 2.2002 2.2019 2.2499 2.2510 2.7891 2.7906 3.7959 3.7979 k = 0.5000 0.2887 1.0094 ( 2816 PWs) bands (ev): -12.6396 -12.6396 -12.5328 -12.5327 -12.4160 -12.4160 -9.5697 -9.5697 -4.2492 -4.2489 -3.6939 -3.6934 -3.0119 -3.0110 -2.4810 -2.4793 -2.0379 -2.0371 -1.5905 -1.5900 -0.8973 -0.8946 -0.5076 -0.5052 0.2810 0.2824 0.4982 0.4991 1.9165 1.9169 2.0337 2.0355 2.1999 2.2014 2.2690 2.2699 2.7811 2.7826 3.8744 3.8763 k = 0.5000 0.2887 0.9892 ( 2818 PWs) bands (ev): -12.6788 -12.6788 -12.5725 -12.5724 -12.4529 -12.4528 -9.6081 -9.6081 -4.3006 -4.3003 -3.7107 -3.7102 -3.0642 -3.0632 -2.4162 -2.4144 -1.9664 -1.9656 -1.5160 -1.5153 -0.9014 -0.8986 -0.5188 -0.5163 0.2624 0.2638 0.4958 0.4967 1.9305 1.9309 2.0246 2.0262 2.2067 2.2083 2.2935 2.2943 2.7738 2.7753 3.9521 3.9539 k = 0.5000 0.2887 0.9690 ( 2822 PWs) bands (ev): -12.7193 -12.7192 -12.6135 -12.6134 -12.4910 -12.4909 -9.6478 -9.6478 -4.3543 -4.3540 -3.7288 -3.7283 -3.1170 -3.1161 -2.3521 -2.3502 -1.8935 -1.8926 -1.4409 -1.4399 -0.9032 -0.9001 -0.5259 -0.5233 0.2430 0.2445 0.4978 0.4987 1.9263 1.9273 2.0177 2.0192 2.2233 2.2248 2.3206 2.3214 2.7672 2.7689 4.0287 4.0303 k = 0.5000 0.2887 0.9489 ( 2822 PWs) bands (ev): -12.7609 -12.7608 -12.6556 -12.6555 -12.5300 -12.5300 -9.6887 -9.6887 -4.4098 -4.4095 -3.7485 -3.7481 -3.1702 -3.1693 -2.2897 -2.2877 -1.8200 -1.8190 -1.3663 -1.3649 -0.9016 -0.8983 -0.5279 -0.5252 0.2235 0.2249 0.5045 0.5054 1.9094 1.9110 2.0099 2.0112 2.2484 2.2498 2.3489 2.3497 2.7617 2.7635 4.1038 4.1053 k = 0.5000 0.2887 0.9287 ( 2820 PWs) bands (ev): -12.8035 -12.8034 -12.6987 -12.6986 -12.5700 -12.5700 -9.7306 -9.7306 -4.4669 -4.4666 -3.7703 -3.7699 -3.2234 -3.2225 -2.2300 -2.2280 -1.7465 -1.7456 -1.2939 -1.2920 -0.8955 -0.8918 -0.5235 -0.5208 0.2043 0.2059 0.5159 0.5168 1.8862 1.8883 1.9987 1.9998 2.2784 2.2797 2.3779 2.3788 2.7573 2.7593 4.1767 4.1781 k = 0.5000 0.2887 0.9085 ( 2816 PWs) bands (ev): -12.8470 -12.8469 -12.7426 -12.7425 -12.6108 -12.6108 -9.7733 -9.7733 -4.5251 -4.5248 -3.7944 -3.7940 -3.2765 -3.2755 -2.1744 -2.1722 -1.6744 -1.6734 -1.2263 -1.2238 -0.8827 -0.8786 -0.5114 -0.5087 0.1864 0.1880 0.5319 0.5327 1.8603 1.8626 1.9844 1.9853 2.3094 2.3105 2.4078 2.4088 2.7544 2.7566 4.2459 4.2471 k = 0.5000 0.2887 0.8883 ( 2816 PWs) bands (ev): -12.8912 -12.8911 -12.7872 -12.7870 -12.6523 -12.6522 -9.8169 -9.8169 -4.5841 -4.5839 -3.8208 -3.8204 -3.3291 -3.3282 -2.1239 -2.1216 -1.6047 -1.6038 -1.1666 -1.1636 -0.8602 -0.8557 -0.4902 -0.4876 0.1706 0.1723 0.5523 0.5532 1.8332 1.8358 1.9678 1.9685 2.3384 2.3393 2.4389 2.4398 2.7531 2.7555 4.3087 4.3098 k = 0.5000 0.2887 0.8681 ( 2808 PWs) bands (ev): -12.9359 -12.9359 -12.8323 -12.8322 -12.6942 -12.6942 -9.8611 -9.8610 -4.6438 -4.6435 -3.8496 -3.8493 -3.3813 -3.3804 -2.0795 -2.0771 -1.5391 -1.5382 -1.1180 -1.1147 -0.8245 -0.8200 -0.4588 -0.4563 0.1578 0.1596 0.5771 0.5779 1.8060 1.8087 1.9497 1.9503 2.3637 2.3645 2.4711 2.4721 2.7537 2.7563 4.3619 4.3630 k = 0.5000 0.2887 0.8479 ( 2800 PWs) bands (ev): -12.9812 -12.9811 -12.8778 -12.8777 -12.7366 -12.7366 -9.9057 -9.9057 -4.7037 -4.7035 -3.8809 -3.8806 -3.4327 -3.4319 -2.0421 -2.0398 -1.4795 -1.4786 -1.0813 -1.0780 -0.7747 -0.7705 -0.4165 -0.4140 0.1490 0.1510 0.6058 0.6067 1.7792 1.7821 1.9309 1.9314 2.3847 2.3856 2.5041 2.5051 2.7565 2.7592 4.4028 4.4039 k = 0.5000 0.2887 0.8277 ( 2800 PWs) bands (ev): -13.0267 -13.0267 -12.9236 -12.9235 -12.7793 -12.7793 -9.9507 -9.9507 -4.7639 -4.7636 -3.9146 -3.9143 -3.4833 -3.4825 -2.0124 -2.0100 -1.4277 -1.4270 -1.0541 -1.0511 -0.7127 -0.7089 -0.3631 -0.3606 0.1453 0.1474 0.6381 0.6390 1.7534 1.7565 1.9118 1.9122 2.4015 2.4027 2.5371 2.5381 2.7615 2.7645 4.4306 4.4319 k = 0.5000 0.2887 0.8075 ( 2804 PWs) bands (ev): -13.0726 -13.0725 -12.9696 -12.9695 -12.8222 -12.8222 -9.9959 -9.9959 -4.8239 -4.8237 -3.9504 -3.9501 -3.5331 -3.5323 -1.9906 -1.9882 -1.3857 -1.3850 -1.0326 -1.0299 -0.6416 -0.6384 -0.2992 -0.2966 0.1478 0.1501 0.6736 0.6745 1.7289 1.7322 1.8927 1.8931 2.4147 2.4161 2.5695 2.5706 2.7692 2.7723 4.4471 4.4485 k = 0.5000 0.2887 0.7873 ( 2804 PWs) bands (ev): -13.1184 -13.1184 -13.0156 -13.0155 -12.8652 -12.8652 -10.0413 -10.0413 -4.8838 -4.8836 -3.9882 -3.9879 -3.5819 -3.5812 -1.9764 -1.9741 -1.3545 -1.3540 -1.0139 -1.0116 -0.5642 -0.5614 -0.2261 -0.2232 0.1576 0.1601 0.7119 0.7129 1.7065 1.7099 1.8742 1.8744 2.4247 2.4263 2.6007 2.6018 2.7798 2.7830 4.4550 4.4565 k = 0.5000 0.2887 0.7672 ( 2800 PWs) bands (ev): -13.1643 -13.1643 -13.0616 -13.0615 -12.9082 -12.9081 -10.0867 -10.0867 -4.9433 -4.9431 -4.0277 -4.0275 -3.6299 -3.6292 -1.9695 -1.9672 -1.3344 -1.3339 -0.9970 -0.9950 -0.4819 -0.4793 -0.1454 -0.1421 0.1755 0.1783 0.7526 0.7536 1.6865 1.6901 1.8563 1.8566 2.4320 2.4337 2.6303 2.6313 2.7937 2.7969 4.4569 4.4585 k = 0.5000 0.2887 0.7470 ( 2800 PWs) bands (ev): -13.2101 -13.2100 -13.1074 -13.1073 -12.9511 -12.9510 -10.1319 -10.1319 -5.0023 -5.0021 -4.0688 -4.0686 -3.6768 -3.6762 -1.9691 -1.9670 -1.3245 -1.3240 -0.9823 -0.9806 -0.3960 -0.3934 -0.0592 -0.0552 0.2022 0.2053 0.7951 0.7962 1.6695 1.6733 1.8397 1.8399 2.4368 2.4386 2.6580 2.6590 2.8109 2.8142 4.4548 4.4564 k = 0.5000 0.2887 0.7268 ( 2800 PWs) bands (ev): -13.2556 -13.2556 -13.1529 -13.1528 -12.9937 -12.9937 -10.1770 -10.1770 -5.0606 -5.0604 -4.1110 -4.1108 -3.7229 -3.7223 -1.9746 -1.9725 -1.3230 -1.3225 -0.9710 -0.9695 -0.3073 -0.3047 0.0305 0.0353 0.2380 0.2415 0.8391 0.8402 1.6563 1.6603 1.8245 1.8248 2.4395 2.4412 2.6838 2.6847 2.8320 2.8353 4.4500 4.4515 k = 0.5000 0.2887 0.7066 ( 2794 PWs) bands (ev): -13.3008 -13.3008 -13.1981 -13.1980 -13.0361 -13.0361 -10.2218 -10.2218 -5.1182 -5.1180 -4.1542 -4.1540 -3.7681 -3.7675 -1.9850 -1.9830 -1.3282 -1.3277 -0.9641 -0.9627 -0.2167 -0.2142 0.1211 0.1270 0.2833 0.2873 0.8842 0.8855 1.6477 1.6518 1.8113 1.8116 2.4402 2.4420 2.7075 2.7082 2.8572 2.8605 4.4433 4.4449 k = 0.5000 0.2887 0.6864 ( 2794 PWs) bands (ev): -13.3456 -13.3456 -13.2428 -13.2427 -13.0781 -13.0781 -10.2661 -10.2661 -5.1750 -5.1748 -4.1980 -4.1979 -3.8124 -3.8119 -1.9995 -1.9977 -1.3386 -1.3381 -0.9621 -0.9608 -0.1256 -0.1229 0.2093 0.2164 0.3386 0.3434 0.9305 0.9320 1.6444 1.6487 1.8006 1.8010 2.4391 2.4408 2.7292 2.7298 2.8868 2.8900 4.4354 4.4370 k = 0.5000 0.2887 0.6662 ( 2790 PWs) bands (ev): -13.3899 -13.3899 -13.2870 -13.2869 -13.1197 -13.1196 -10.3100 -10.3100 -5.2308 -5.2306 -4.2423 -4.2422 -3.8558 -3.8554 -2.0176 -2.0159 -1.3529 -1.3524 -0.9651 -0.9639 -0.0352 -0.0325 0.2910 0.2990 0.4054 0.4106 0.9780 0.9797 1.6474 1.6519 1.7929 1.7933 2.4365 2.4381 2.7489 2.7493 2.9207 2.9239 4.4267 4.4283 k = 0.5000 0.2887 0.6460 ( 2790 PWs) bands (ev): -13.4337 -13.4336 -13.3306 -13.3305 -13.1607 -13.1606 -10.3533 -10.3533 -5.2856 -5.2854 -4.2867 -4.2866 -3.8984 -3.8980 -2.0384 -2.0368 -1.3701 -1.3696 -0.9727 -0.9716 0.0530 0.0558 0.3640 0.3720 0.4829 0.4880 1.0275 1.0294 1.6578 1.6623 1.7889 1.7895 2.4324 2.4340 2.7666 2.7670 2.9593 2.9624 4.4175 4.4191 k = 0.5000 0.2887 0.6258 ( 2800 PWs) bands (ev): -13.4767 -13.4767 -13.3735 -13.3734 -13.2011 -13.2010 -10.3959 -10.3959 -5.3393 -5.3391 -4.3310 -4.3309 -3.9402 -3.9398 -2.0614 -2.0600 -1.3896 -1.3891 -0.9845 -0.9835 0.1372 0.1402 0.4294 0.4368 0.5662 0.5706 1.0800 1.0821 1.6763 1.6808 1.7896 1.7903 2.4271 2.4286 2.7824 2.7828 3.0024 3.0054 4.4080 4.4095 k = 0.5000 0.2887 0.6056 ( 2794 PWs) bands (ev): -13.5191 -13.5190 -13.4156 -13.4155 -13.2408 -13.2407 -10.4378 -10.4378 -5.3918 -5.3916 -4.3751 -4.3750 -3.9811 -3.9807 -2.0862 -2.0848 -1.4108 -1.4103 -0.9996 -0.9987 0.2159 0.2189 0.4893 0.4958 0.6489 0.6528 1.1373 1.1397 1.7034 1.7078 1.7961 1.7971 2.4208 2.4222 2.7966 2.7970 3.0501 3.0531 4.3984 4.3999 k = 0.5000 0.2887 0.5855 ( 2794 PWs) bands (ev): -13.5606 -13.5605 -13.4569 -13.4568 -13.2798 -13.2797 -10.4789 -10.4789 -5.4431 -5.4429 -4.4188 -4.4187 -4.0211 -4.0208 -2.1122 -2.1110 -1.4332 -1.4327 -1.0176 -1.0167 0.2870 0.2900 0.5443 0.5501 0.7263 0.7298 1.2013 1.2038 1.7389 1.7430 1.8098 1.8115 2.4136 2.4149 2.8093 2.8097 3.1021 3.1050 4.3887 4.3903 k = 0.5000 0.2887 0.5653 ( 2794 PWs) bands (ev): -13.6012 -13.6012 -13.4973 -13.4972 -13.3179 -13.3179 -10.5192 -10.5192 -5.4930 -5.4929 -4.4618 -4.4617 -4.0602 -4.0599 -2.1392 -2.1380 -1.4564 -1.4560 -1.0378 -1.0370 0.3490 0.3520 0.5947 0.5997 0.7955 0.7987 1.2738 1.2763 1.7809 1.7843 1.8336 1.8365 2.4059 2.4070 2.8204 2.8209 3.1582 3.1611 4.3791 4.3807 k = 0.5000 0.2887 0.5451 ( 2790 PWs) bands (ev): -13.6409 -13.6409 -13.5368 -13.5367 -13.3552 -13.3552 -10.5585 -10.5585 -5.5416 -5.5415 -4.5041 -4.5040 -4.0984 -4.0981 -2.1668 -2.1657 -1.4803 -1.4799 -1.0597 -1.0589 0.4009 0.4037 0.6401 0.6444 0.8552 0.8581 1.3553 1.3576 1.8248 1.8275 1.8725 1.8770 2.3978 2.3989 2.8303 2.8308 3.2181 3.2209 4.3696 4.3712 k = 0.5000 0.2887 0.5249 ( 2794 PWs) bands (ev): -13.6796 -13.6796 -13.5752 -13.5751 -13.3916 -13.3916 -10.5969 -10.5968 -5.5888 -5.5887 -4.5456 -4.5455 -4.1356 -4.1354 -2.1947 -2.1937 -1.5045 -1.5041 -1.0828 -1.0821 0.4423 0.4450 0.6800 0.6835 0.9056 0.9080 1.4450 1.4470 1.8686 1.8708 1.9288 1.9339 2.3897 2.3908 2.8389 2.8396 3.2813 3.2840 4.3602 4.3618 k = 0.5000 0.2887 0.5047 ( 2798 PWs) bands (ev): -13.7173 -13.7172 -13.6126 -13.6125 -13.4270 -13.4270 -10.6341 -10.6341 -5.6345 -5.6344 -4.5861 -4.5860 -4.1718 -4.1716 -2.2228 -2.2218 -1.5289 -1.5285 -1.1068 -1.1060 0.4737 0.4763 0.7139 0.7168 0.9474 0.9494 1.5413 1.5431 1.9162 1.9178 1.9975 2.0025 2.3822 2.3832 2.8465 2.8472 3.3475 3.3502 4.3510 4.3527 k = 0.5000 0.2887 0.4845 ( 2794 PWs) bands (ev): -13.7538 -13.7538 -13.6488 -13.6487 -13.4614 -13.4613 -10.6703 -10.6703 -5.6788 -5.6786 -4.6255 -4.6254 -4.2069 -4.2067 -2.2507 -2.2498 -1.5533 -1.5529 -1.1312 -1.1305 0.4962 0.4986 0.7418 0.7441 0.9818 0.9834 1.6424 1.6440 1.9698 1.9710 2.0742 2.0790 2.3760 2.3770 2.8532 2.8540 3.4162 3.4188 4.3421 4.3438 k = 0.5000 0.2887 0.4643 ( 2794 PWs) bands (ev): -13.7892 -13.7891 -13.6839 -13.6838 -13.4947 -13.4946 -10.7054 -10.7054 -5.7214 -5.7213 -4.6638 -4.6636 -4.2410 -4.2408 -2.2784 -2.2776 -1.5774 -1.5771 -1.1559 -1.1553 0.5111 0.5133 0.7638 0.7657 1.0096 1.0110 1.7464 1.7478 2.0285 2.0296 2.1562 2.1609 2.3727 2.3737 2.8590 2.8600 3.4868 3.4895 4.3333 4.3351 k = 0.5000 0.2887 0.4441 ( 2794 PWs) bands (ev): -13.8234 -13.8233 -13.7178 -13.7177 -13.5268 -13.5268 -10.7392 -10.7392 -5.7625 -5.7624 -4.7008 -4.7007 -4.2739 -4.2738 -2.3056 -2.3049 -1.6013 -1.6009 -1.1806 -1.1800 0.5198 0.5218 0.7805 0.7821 1.0319 1.0329 1.8515 1.8531 2.0894 2.0909 2.2413 2.2460 2.3752 2.3763 2.8643 2.8654 3.5588 3.5615 4.3249 4.3268 k = 0.5000 0.2887 0.4240 ( 2798 PWs) bands (ev): -13.8563 -13.8563 -13.7504 -13.7504 -13.5578 -13.5578 -10.7719 -10.7719 -5.8020 -5.8019 -4.7365 -4.7364 -4.3057 -4.3055 -2.3324 -2.3316 -1.6247 -1.6244 -1.2050 -1.2045 0.5235 0.5254 0.7926 0.7939 1.0492 1.0501 1.9562 1.9580 2.1470 2.1492 2.3260 2.3310 2.3908 2.3917 2.8691 2.8704 3.6317 3.6345 4.3168 4.3188 k = 0.5000 0.2887 0.4038 ( 2802 PWs) bands (ev): -13.8880 -13.8879 -13.7818 -13.7817 -13.5877 -13.5876 -10.8032 -10.8032 -5.8398 -5.8397 -4.7709 -4.7708 -4.3362 -4.3361 -2.3584 -2.3577 -1.6476 -1.6473 -1.2291 -1.2286 0.5234 0.5251 0.8006 0.8018 1.0625 1.0632 2.0576 2.0600 2.1944 2.1975 2.3965 2.4010 2.4397 2.4407 2.8737 2.8753 3.7050 3.7079 4.3090 4.3112 k = 0.5000 0.2887 0.3836 ( 2800 PWs) bands (ev): -13.9183 -13.9182 -13.8119 -13.8118 -13.6162 -13.6162 -10.8332 -10.8332 -5.8760 -5.8759 -4.8039 -4.8037 -4.3655 -4.3654 -2.3837 -2.3831 -1.6699 -1.6696 -1.2527 -1.2522 0.5203 0.5218 0.8055 0.8065 1.0723 1.0729 2.1461 2.1494 2.2348 2.2388 2.4562 2.4596 2.5208 2.5234 2.8787 2.8806 3.7781 3.7812 4.3017 4.3041 k = 0.5000 0.2887 0.3634 ( 2802 PWs) bands (ev): -13.9473 -13.9472 -13.8405 -13.8405 -13.6435 -13.6435 -10.8619 -10.8619 -5.9104 -5.9103 -4.8354 -4.8352 -4.3936 -4.3934 -2.4081 -2.4075 -1.6915 -1.6912 -1.2756 -1.2752 0.5150 0.5164 0.8076 0.8086 1.0794 1.0799 2.1931 2.1953 2.3020 2.3044 2.5267 2.5295 2.6067 2.6098 2.8850 2.8874 3.8503 3.8536 4.2948 4.2974 k = 0.5000 0.2887 0.3432 ( 2806 PWs) bands (ev): -13.9748 -13.9748 -13.8678 -13.8678 -13.6695 -13.6695 -10.8892 -10.8892 -5.9431 -5.9430 -4.8654 -4.8652 -4.4202 -4.4201 -2.4316 -2.4311 -1.7122 -1.7120 -1.2977 -1.2973 0.5081 0.5094 0.8077 0.8085 1.0842 1.0846 2.2042 2.2053 2.3939 2.3947 2.6057 2.6079 2.6890 2.6925 2.8948 2.8978 3.9212 3.9249 4.2884 4.2915 k = 0.5000 0.2887 0.3230 ( 2806 PWs) bands (ev): -14.0010 -14.0010 -13.8937 -13.8937 -13.6942 -13.6941 -10.9151 -10.9151 -5.9740 -5.9740 -4.8938 -4.8937 -4.4456 -4.4455 -2.4540 -2.4535 -1.7321 -1.7319 -1.3190 -1.3186 0.5001 0.5013 0.8061 0.8068 1.0872 1.0876 2.2038 2.2045 2.4893 2.4894 2.6884 2.6903 2.7608 2.7646 2.9137 2.9176 3.9899 3.9941 4.2830 4.2867 k = 0.5000 0.2887 0.3028 ( 2798 PWs) bands (ev): -14.0257 -14.0257 -13.9182 -13.9181 -13.7175 -13.7174 -10.9396 -10.9396 -6.0032 -6.0031 -4.9207 -4.9206 -4.4695 -4.4694 -2.4753 -2.4749 -1.7511 -1.7509 -1.3393 -1.3389 0.4914 0.4925 0.8032 0.8039 1.0888 1.0891 2.1992 2.1998 2.5825 2.5829 2.7719 2.7736 2.8117 2.8146 2.9529 2.9566 4.0553 4.0604 4.2789 4.2835 k = 0.5000 0.2887 0.2826 ( 2794 PWs) bands (ev): -14.0489 -14.0489 -13.9412 -13.9411 -13.7394 -13.7393 -10.9626 -10.9626 -6.0306 -6.0305 -4.9459 -4.9458 -4.4920 -4.4919 -2.4955 -2.4951 -1.7691 -1.7689 -1.3586 -1.3582 0.4823 0.4832 0.7994 0.8000 1.0894 1.0896 2.1926 2.1932 2.6717 2.6727 2.8358 2.8391 2.8569 2.8590 3.0141 3.0168 4.1157 4.1222 4.2774 4.2835 k = 0.5000 0.2887 0.2624 ( 2790 PWs) bands (ev): -14.0706 -14.0706 -13.9626 -13.9626 -13.7599 -13.7598 -10.9841 -10.9841 -6.0561 -6.0561 -4.9696 -4.9695 -4.5131 -4.5130 -2.5145 -2.5141 -1.7860 -1.7858 -1.3767 -1.3764 0.4731 0.4739 0.7950 0.7955 1.0891 1.0893 2.1853 2.1857 2.7538 2.7559 2.8541 2.8549 2.9371 2.9384 3.0851 3.0870 4.1666 4.1750 4.2825 4.2904 k = 0.5000 0.2887 0.2423 ( 2794 PWs) bands (ev): -14.0908 -14.0908 -13.9826 -13.9826 -13.7789 -13.7789 -11.0041 -11.0041 -6.0798 -6.0798 -4.9915 -4.9914 -4.5327 -4.5327 -2.5323 -2.5319 -1.8019 -1.8017 -1.3938 -1.3935 0.4639 0.4646 0.7901 0.7906 1.0881 1.0883 2.1777 2.1781 2.8160 2.8199 2.8790 2.8814 3.0150 3.0161 3.1574 3.1589 4.2008 4.2095 4.3031 4.3114 k = 0.5000 0.2887 0.2221 ( 2798 PWs) bands (ev): -14.1095 -14.1095 -14.0011 -14.0010 -13.7965 -13.7965 -11.0225 -11.0225 -6.1017 -6.1017 -5.0118 -5.0117 -4.5509 -4.5508 -2.5488 -2.5485 -1.8166 -1.8165 -1.4096 -1.4094 0.4549 0.4556 0.7850 0.7855 1.0868 1.0869 2.1701 2.1704 2.8394 2.8424 2.9377 2.9394 3.0891 3.0901 3.2277 3.2289 4.2160 4.2226 4.3421 4.3483 k = 0.5000 0.2887 0.2019 ( 2798 PWs) bands (ev): -14.1266 -14.1265 -14.0180 -14.0180 -13.8127 -13.8127 -11.0394 -11.0394 -6.1217 -6.1217 -5.0304 -5.0303 -4.5675 -4.5674 -2.5640 -2.5637 -1.8302 -1.8300 -1.4242 -1.4240 0.4464 0.4470 0.7799 0.7804 1.0851 1.0853 2.1628 2.1631 2.8463 2.8484 3.0063 3.0073 3.1589 3.1597 3.2944 3.2954 4.2205 4.2251 4.3883 4.3926 k = 0.5000 0.2887 0.1817 ( 2794 PWs) bands (ev): -14.1421 -14.1421 -14.0333 -14.0333 -13.8273 -13.8273 -11.0548 -11.0548 -6.1399 -6.1398 -5.0472 -5.0472 -4.5826 -4.5825 -2.5778 -2.5775 -1.8426 -1.8424 -1.4375 -1.4373 0.4384 0.4389 0.7750 0.7753 1.0833 1.0835 2.1559 2.1561 2.8493 2.8509 3.0721 3.0727 3.2236 3.2243 3.3565 3.3575 4.2206 4.2240 4.4345 4.4375 k = 0.5000 0.2887 0.1615 ( 2802 PWs) bands (ev): -14.1560 -14.1560 -14.0471 -14.0471 -13.8405 -13.8405 -11.0686 -11.0686 -6.1562 -6.1561 -5.0624 -5.0623 -4.5961 -4.5961 -2.5902 -2.5900 -1.8537 -1.8536 -1.4495 -1.4493 0.4310 0.4314 0.7702 0.7706 1.0814 1.0816 2.1495 2.1497 2.8508 2.8520 3.1326 3.1330 3.2828 3.2833 3.4134 3.4143 4.2191 4.2217 4.4777 4.4800 k = 0.5000 0.2887 0.1413 ( 2794 PWs) bands (ev): -14.1683 -14.1683 -14.0593 -14.0592 -13.8521 -13.8521 -11.0808 -11.0808 -6.1705 -6.1705 -5.0757 -5.0757 -4.6081 -4.6081 -2.6012 -2.6010 -1.8636 -1.8635 -1.4602 -1.4600 0.4243 0.4247 0.7659 0.7662 1.0796 1.0797 2.1437 2.1439 2.8517 2.8526 3.1872 3.1875 3.3361 3.3366 3.4648 3.4655 4.2171 4.2190 4.5173 4.5190 k = 0.5000 0.2887 0.1211 ( 2794 PWs) bands (ev): -14.1790 -14.1790 -14.0698 -14.0698 -13.8622 -13.8622 -11.0913 -11.0913 -6.1830 -6.1830 -5.0874 -5.0873 -4.6185 -4.6185 -2.6108 -2.6106 -1.8722 -1.8721 -1.4694 -1.4693 0.4184 0.4187 0.7619 0.7622 1.0779 1.0780 2.1386 2.1388 2.8521 2.8528 3.2352 3.2354 3.3830 3.3834 3.5100 3.5107 4.2148 4.2164 4.5523 4.5536 k = 0.5000 0.2887 0.1009 ( 2798 PWs) bands (ev): -14.1881 -14.1880 -14.0788 -14.0788 -13.8708 -13.8708 -11.1003 -11.1003 -6.1936 -6.1935 -5.0972 -5.0972 -4.6274 -4.6274 -2.6190 -2.6188 -1.8796 -1.8795 -1.4773 -1.4772 0.4133 0.4136 0.7585 0.7587 1.0764 1.0765 2.1342 2.1343 2.8523 2.8528 3.2764 3.2765 3.4233 3.4237 3.5489 3.5494 4.2126 4.2138 4.5825 4.5835 k = 0.5000 0.2887 0.0808 ( 2792 PWs) bands (ev): -14.1955 -14.1955 -14.0861 -14.0861 -13.8778 -13.8778 -11.1077 -11.1077 -6.2022 -6.2022 -5.1053 -5.1052 -4.6346 -4.6346 -2.6256 -2.6255 -1.8856 -1.8855 -1.4837 -1.4837 0.4091 0.4093 0.7556 0.7557 1.0751 1.0752 2.1306 2.1307 2.8524 2.8528 3.3105 3.3106 3.4567 3.4569 3.5811 3.5815 4.2107 4.2117 4.6076 4.6084 k = 0.5000 0.2887 0.0606 ( 2796 PWs) bands (ev): -14.2013 -14.2013 -14.0919 -14.0918 -13.8832 -13.8832 -11.1134 -11.1134 -6.2089 -6.2089 -5.1115 -5.1115 -4.6403 -4.6402 -2.6308 -2.6307 -1.8903 -1.8902 -1.4888 -1.4887 0.4058 0.4059 0.7533 0.7534 1.0740 1.0741 2.1277 2.1278 2.8523 2.8526 3.3372 3.3373 3.4829 3.4831 3.6064 3.6067 4.2091 4.2098 4.6273 4.6279 k = 0.5000 0.2887 0.0404 ( 2808 PWs) bands (ev): -14.2054 -14.2054 -14.0960 -14.0959 -13.8872 -13.8872 -11.1175 -11.1175 -6.2138 -6.2138 -5.1161 -5.1160 -4.6443 -4.6443 -2.6346 -2.6345 -1.8937 -1.8936 -1.4925 -1.4924 0.4034 0.4035 0.7516 0.7517 1.0732 1.0732 2.1256 2.1256 2.8522 2.8524 3.3564 3.3564 3.5017 3.5018 3.6246 3.6248 4.2080 4.2085 4.6415 4.6419 k = 0.5000 0.2887 0.0202 ( 2802 PWs) bands (ev): -14.2079 -14.2079 -14.0984 -14.0984 -13.8895 -13.8895 -11.1199 -11.1199 -6.2167 -6.2166 -5.1188 -5.1187 -4.6467 -4.6467 -2.6368 -2.6368 -1.8957 -1.8956 -1.4946 -1.4946 0.4020 0.4020 0.7506 0.7506 1.0727 1.0727 2.1244 2.1244 2.8523 2.8524 3.3680 3.3680 3.5131 3.5132 3.6356 3.6357 4.2074 4.2076 4.6503 4.6504 k = 0.5000 0.2887-0.0000 ( 2802 PWs) bands (ev): -14.2087 -14.2087 -14.0992 -14.0992 -13.8903 -13.8903 -11.1208 -11.1208 -6.2176 -6.2176 -5.1196 -5.1196 -4.6475 -4.6475 -2.6375 -2.6375 -1.8963 -1.8963 -1.4953 -1.4953 0.4015 0.4015 0.7503 0.7503 1.0726 1.0726 2.1240 2.1240 2.8523 2.8523 3.3719 3.3719 3.5170 3.5170 3.6393 3.6393 4.2072 4.2072 4.6532 4.6532 k = 0.3333 0.5774-0.0000 ( 2793 PWs) bands (ev): -14.1469 -14.1468 -14.0605 -14.0605 -14.0009 -14.0009 -11.1160 -11.1160 -6.2772 -6.2769 -4.8415 -4.8406 -4.7140 -4.7138 -2.5460 -2.5449 -2.5242 -2.5229 -0.8462 -0.8440 0.0787 0.0831 0.3415 0.3415 1.3279 1.3332 2.2935 2.3004 2.9119 2.9224 3.4034 3.4034 3.5138 3.5138 3.6047 3.6047 4.1714 4.1771 4.6589 4.6589 k = 0.3333 0.5774 0.0202 ( 2799 PWs) bands (ev): -14.1461 -14.1460 -14.0597 -14.0597 -14.0001 -14.0001 -11.1152 -11.1152 -6.2763 -6.2760 -4.8406 -4.8397 -4.7133 -4.7131 -2.5452 -2.5441 -2.5235 -2.5221 -0.8456 -0.8434 0.0792 0.0836 0.3420 0.3421 1.3280 1.3332 2.2937 2.3006 2.9119 2.9224 3.3995 3.3995 3.5099 3.5099 3.6009 3.6009 4.1718 4.1775 4.6559 4.6560 k = 0.3333 0.5774 0.0404 ( 2811 PWs) bands (ev): -14.1436 -14.1436 -14.0572 -14.0572 -13.9978 -13.9977 -11.1127 -11.1127 -6.2733 -6.2731 -4.8379 -4.8369 -4.7111 -4.7109 -2.5429 -2.5417 -2.5213 -2.5200 -0.8439 -0.8416 0.0808 0.0852 0.3437 0.3438 1.3280 1.3333 2.2942 2.3011 2.9118 2.9223 3.3879 3.3880 3.4985 3.4985 3.5898 3.5898 4.1729 4.1787 4.6474 4.6475 k = 0.3333 0.5774 0.0606 ( 2811 PWs) bands (ev): -14.1396 -14.1395 -14.0531 -14.0531 -13.9938 -13.9938 -11.1087 -11.1087 -6.2685 -6.2682 -4.8333 -4.8323 -4.7074 -4.7072 -2.5389 -2.5378 -2.5177 -2.5163 -0.8409 -0.8386 0.0835 0.0879 0.3465 0.3466 1.3283 1.3335 2.2952 2.3022 2.9116 2.9221 3.3688 3.3688 3.4795 3.4795 3.5714 3.5714 4.1749 4.1806 4.6334 4.6335 k = 0.3333 0.5774 0.0808 ( 2829 PWs) bands (ev): -14.1339 -14.1339 -14.0473 -14.0473 -13.9883 -13.9883 -11.1030 -11.1030 -6.2617 -6.2614 -4.8268 -4.8259 -4.7023 -4.7021 -2.5334 -2.5323 -2.5126 -2.5113 -0.8368 -0.8345 0.0872 0.0916 0.3504 0.3505 1.3285 1.3337 2.2966 2.3035 2.9114 2.9218 3.3420 3.3420 3.4532 3.4532 3.5457 3.5457 4.1775 4.1832 4.6138 4.6139 k = 0.3333 0.5774 0.1009 ( 2817 PWs) bands (ev): -14.1266 -14.1266 -14.0399 -14.0399 -13.9812 -13.9812 -11.0956 -11.0956 -6.2529 -6.2526 -4.8185 -4.8176 -4.6957 -4.6955 -2.5262 -2.5251 -2.5060 -2.5047 -0.8314 -0.8292 0.0921 0.0964 0.3554 0.3554 1.3289 1.3341 2.2983 2.3053 2.9110 2.9215 3.3081 3.3081 3.4199 3.4199 3.5132 3.5132 4.1809 4.1866 4.5890 4.5891 k = 0.3333 0.5774 0.1211 ( 2811 PWs) bands (ev): -14.1177 -14.1177 -14.0308 -14.0308 -13.9725 -13.9725 -11.0867 -11.0867 -6.2422 -6.2419 -4.8084 -4.8074 -4.6877 -4.6875 -2.5175 -2.5164 -2.4980 -2.4967 -0.8249 -0.8227 0.0979 0.1022 0.3614 0.3615 1.3292 1.3344 2.3004 2.3073 2.9104 2.9208 3.2669 3.2669 3.3799 3.3799 3.4739 3.4740 4.1848 4.1905 4.5590 4.5591 k = 0.3333 0.5774 0.1413 ( 2811 PWs) bands (ev): -14.1072 -14.1072 -14.0201 -14.0201 -13.9623 -13.9623 -11.0762 -11.0761 -6.2296 -6.2293 -4.7964 -4.7955 -4.6782 -4.6780 -2.5073 -2.5062 -2.4886 -2.4873 -0.8173 -0.8150 0.1047 0.1090 0.3684 0.3685 1.3294 1.3346 2.3025 2.3095 2.9094 2.9198 3.2188 3.2188 3.3334 3.3334 3.4283 3.4284 4.1893 4.1950 4.5240 4.5241 k = 0.3333 0.5774 0.1615 ( 2817 PWs) bands (ev): -14.0951 -14.0951 -14.0078 -14.0078 -13.9506 -13.9505 -11.0640 -11.0640 -6.2150 -6.2148 -4.7827 -4.7817 -4.6674 -4.6672 -2.4955 -2.4944 -2.4778 -2.4765 -0.8086 -0.8063 0.1124 0.1167 0.3763 0.3764 1.3294 1.3346 2.3048 2.3117 2.9079 2.9183 3.1639 3.1639 3.2808 3.2809 3.3766 3.3768 4.1942 4.1999 4.4842 4.4843 k = 0.3333 0.5774 0.1817 ( 2814 PWs) bands (ev): -14.0815 -14.0814 -13.9938 -13.9938 -13.9373 -13.9372 -11.0503 -11.0503 -6.1986 -6.1983 -4.7671 -4.7661 -4.6551 -4.6549 -2.4822 -2.4811 -2.4657 -2.4643 -0.7987 -0.7965 0.1210 0.1253 0.3851 0.3852 1.3293 1.3345 2.3069 2.3138 2.9057 2.9159 3.1027 3.1027 3.2228 3.2229 3.3197 3.3200 4.1995 4.2053 4.4399 4.4401 k = 0.3333 0.5774 0.2019 ( 2814 PWs) bands (ev): -14.0662 -14.0662 -13.9783 -13.9783 -13.9224 -13.9224 -11.0350 -11.0350 -6.1802 -6.1799 -4.7496 -4.7487 -4.6415 -4.6413 -2.4675 -2.4663 -2.4521 -2.4508 -0.7879 -0.7856 0.1304 0.1347 0.3947 0.3947 1.3288 1.3340 2.3087 2.3157 2.9021 2.9122 3.0354 3.0355 3.1598 3.1599 3.2581 3.2586 4.2053 4.2111 4.3914 4.3917 k = 0.3333 0.5774 0.2221 ( 2814 PWs) bands (ev): -14.0495 -14.0494 -13.9612 -13.9612 -13.9061 -13.9061 -11.0182 -11.0182 -6.1599 -6.1597 -4.7305 -4.7295 -4.6265 -4.6263 -2.4512 -2.4501 -2.4373 -2.4359 -0.7759 -0.7736 0.1405 0.1449 0.4050 0.4050 1.3279 1.3331 2.3100 2.3168 2.8963 2.9060 2.9624 2.9625 3.0926 3.0927 3.1933 3.1942 4.2114 4.2173 4.3389 4.3393 k = 0.3333 0.5774 0.2423 ( 2808 PWs) bands (ev): -14.0311 -14.0311 -13.9425 -13.9425 -13.8883 -13.8883 -10.9998 -10.9998 -6.1378 -6.1375 -4.7095 -4.7085 -4.6102 -4.6100 -2.4336 -2.4324 -2.4211 -2.4198 -0.7630 -0.7607 0.1513 0.1556 0.4158 0.4158 1.3265 1.3316 2.3101 2.3169 2.8834 2.8841 2.8870 2.8953 3.0220 3.0222 3.1276 3.1292 4.2176 4.2238 4.2829 4.2836 k = 0.3333 0.5774 0.2624 ( 2808 PWs) bands (ev): -14.0113 -14.0113 -13.9223 -13.9223 -13.8690 -13.8690 -10.9799 -10.9798 -6.1138 -6.1135 -4.6867 -4.6857 -4.5926 -4.5925 -2.4145 -2.4134 -2.4037 -2.4024 -0.7492 -0.7469 0.1626 0.1669 0.4269 0.4270 1.3243 1.3294 2.3086 2.3153 2.8008 2.8008 2.8678 2.8753 2.9489 2.9493 3.0656 3.0687 4.2181 4.2235 4.2306 4.2307 k = 0.3333 0.5774 0.2826 ( 2799 PWs) bands (ev): -13.9900 -13.9900 -13.9005 -13.9005 -13.8483 -13.8483 -10.9584 -10.9584 -6.0879 -6.0876 -4.6622 -4.6612 -4.5738 -4.5736 -2.3941 -2.3929 -2.3850 -2.3837 -0.7344 -0.7321 0.1743 0.1786 0.4384 0.4384 1.3212 1.3264 2.3044 2.3109 2.7129 2.7130 2.8334 2.8386 2.8749 2.8754 3.0153 3.0207 4.1608 4.1612 4.2329 4.2380 k = 0.3333 0.5774 0.3028 ( 2805 PWs) bands (ev): -13.9672 -13.9672 -13.8773 -13.8773 -13.8262 -13.8261 -10.9355 -10.9355 -6.0601 -6.0598 -4.6359 -4.6350 -4.5538 -4.5536 -2.3723 -2.3712 -2.3653 -2.3639 -0.7189 -0.7165 0.1862 0.1905 0.4497 0.4498 1.3169 1.3220 2.2959 2.3021 2.6210 2.6211 2.7775 2.7805 2.8020 2.8029 2.9824 2.9902 4.0963 4.0964 4.2402 4.2455 k = 0.3333 0.5774 0.3230 ( 2805 PWs) bands (ev): -13.9430 -13.9429 -13.8525 -13.8525 -13.8026 -13.8026 -10.9112 -10.9112 -6.0306 -6.0303 -4.6079 -4.6070 -4.5325 -4.5323 -2.3493 -2.3481 -2.3444 -2.3430 -0.7025 -0.7002 0.1982 0.2025 0.4609 0.4609 1.3113 1.3163 2.2811 2.2868 2.5255 2.5256 2.7041 2.7057 2.7329 2.7343 2.9638 2.9728 4.0295 4.0295 4.2479 4.2533 k = 0.3333 0.5774 0.3432 ( 2799 PWs) bands (ev): -13.9173 -13.9173 -13.8263 -13.8263 -13.7777 -13.7776 -10.8854 -10.8854 -5.9992 -5.9989 -4.5782 -4.5773 -4.5101 -4.5100 -2.3251 -2.3239 -2.3224 -2.3210 -0.6855 -0.6831 0.2101 0.2143 0.4714 0.4715 1.3039 1.3089 2.2570 2.2620 2.4269 2.4270 2.6202 2.6212 2.6712 2.6733 2.9527 2.9625 3.9609 3.9610 4.2561 4.2615 k = 0.3333 0.5774 0.3634 ( 2787 PWs) bands (ev): -13.8902 -13.8902 -13.7986 -13.7986 -13.7514 -13.7513 -10.8582 -10.8582 -5.9660 -5.9658 -4.5468 -4.5458 -4.4867 -4.4865 -2.2997 -2.2994 -2.2985 -2.2979 -0.6678 -0.6654 0.2215 0.2257 0.4810 0.4810 1.2944 1.2993 2.2207 2.2249 2.3259 2.3261 2.5305 2.5312 2.6204 2.6235 2.9453 2.9554 3.8913 3.8915 4.2645 4.2699 k = 0.3333 0.5774 0.3836 ( 2787 PWs) bands (ev): -13.8618 -13.8618 -13.7695 -13.7695 -13.7238 -13.7237 -10.8296 -10.8296 -5.9311 -5.9308 -4.5138 -4.5128 -4.4622 -4.4620 -2.2755 -2.2744 -2.2729 -2.2719 -0.6495 -0.6471 0.2322 0.2364 0.4890 0.4891 1.2823 1.2871 2.1709 2.1741 2.2231 2.2234 2.4373 2.4378 2.5825 2.5866 2.9395 2.9499 3.8207 3.8210 4.2733 4.2786 k = 0.3333 0.5774 0.4038 ( 2781 PWs) bands (ev): -13.8321 -13.8320 -13.7391 -13.7391 -13.6949 -13.6948 -10.7997 -10.7997 -5.8944 -5.8941 -4.4790 -4.4780 -4.4367 -4.4366 -2.2507 -2.2495 -2.2454 -2.2444 -0.6308 -0.6284 0.2418 0.2459 0.4950 0.4951 1.2670 1.2717 2.1087 2.1116 2.1193 2.1202 2.3423 2.3428 2.5569 2.5619 2.9345 2.9450 3.7498 3.7502 4.2823 4.2876 k = 0.3333 0.5774 0.4240 ( 2781 PWs) bands (ev): -13.8010 -13.8010 -13.7073 -13.7073 -13.6647 -13.6647 -10.7685 -10.7685 -5.8560 -5.8558 -4.4427 -4.4417 -4.4104 -4.4102 -2.2252 -2.2240 -2.2169 -2.2159 -0.6119 -0.6094 0.2498 0.2538 0.4981 0.4983 1.2476 1.2522 2.0155 2.0156 2.0396 2.0409 2.2469 2.2473 2.5410 2.5466 2.9297 2.9402 3.6792 3.6796 4.2915 4.2968 k = 0.3333 0.5774 0.4441 ( 2781 PWs) bands (ev): -13.7687 -13.7687 -13.6743 -13.6743 -13.6334 -13.6333 -10.7360 -10.7360 -5.8160 -5.8157 -4.4048 -4.4038 -4.3832 -4.3830 -2.1991 -2.1978 -2.1876 -2.1865 -0.5927 -0.5902 0.2557 0.2597 0.4976 0.4977 1.2233 1.2277 1.9128 1.9132 1.9652 1.9662 2.1521 2.1526 2.5318 2.5379 2.9247 2.9353 3.6094 3.6099 4.3010 4.3063 k = 0.3333 0.5774 0.4643 ( 2778 PWs) bands (ev): -13.7352 -13.7351 -13.6399 -13.6399 -13.6009 -13.6008 -10.7023 -10.7023 -5.7742 -5.7739 -4.3652 -4.3643 -4.3553 -4.3551 -2.1724 -2.1711 -2.1575 -2.1564 -0.5734 -0.5710 0.2589 0.2627 0.4922 0.4924 1.1926 1.1968 1.8128 1.8133 1.8902 1.8910 2.0592 2.0597 2.5270 2.5334 2.9193 2.9300 3.5408 3.5414 4.3107 4.3159 k = 0.3333 0.5774 0.4845 ( 2778 PWs) bands (ev): -13.7005 -13.7004 -13.6043 -13.6043 -13.5672 -13.5672 -10.6673 -10.6673 -5.7308 -5.7306 -4.3267 -4.3265 -4.3242 -4.3232 -2.1453 -2.1440 -2.1268 -2.1257 -0.5543 -0.5518 0.2586 0.2623 0.4810 0.4812 1.1541 1.1579 1.7171 1.7179 1.8177 1.8182 1.9691 1.9697 2.5249 2.5316 2.9134 2.9242 3.4741 3.4747 4.3205 4.3257 k = 0.3333 0.5774 0.5047 ( 2778 PWs) bands (ev): -13.6646 -13.6646 -13.5676 -13.5676 -13.5324 -13.5324 -10.6313 -10.6313 -5.6859 -5.6856 -4.2975 -4.2973 -4.2817 -4.2807 -2.1180 -2.1167 -2.0955 -2.0944 -0.5355 -0.5330 0.2540 0.2576 0.4627 0.4629 1.1060 1.1094 1.6277 1.6289 1.7501 1.7504 1.8833 1.8840 2.5246 2.5315 2.9069 2.9177 3.4096 3.4103 4.3306 4.3357 k = 0.3333 0.5774 0.5249 ( 2790 PWs) bands (ev): -13.6277 -13.6277 -13.5297 -13.5297 -13.4967 -13.4966 -10.5941 -10.5941 -5.6393 -5.6391 -4.2678 -4.2676 -4.2377 -4.2367 -2.0906 -2.0893 -2.0639 -2.0628 -0.5173 -0.5148 0.2443 0.2477 0.4362 0.4364 1.0470 1.0498 1.5461 1.5477 1.6895 1.6897 1.8028 1.8037 2.5250 2.5321 2.8996 2.9104 3.3478 3.3487 4.3407 4.3458 k = 0.3333 0.5774 0.5451 ( 2790 PWs) bands (ev): -13.5898 -13.5897 -13.4908 -13.4908 -13.4599 -13.4599 -10.5560 -10.5560 -5.5913 -5.5910 -4.2378 -4.2376 -4.1922 -4.1913 -2.0633 -2.0620 -2.0321 -2.0311 -0.4999 -0.4974 0.2286 0.2318 0.4007 0.4009 0.9767 0.9790 1.4734 1.4754 1.6377 1.6378 1.7292 1.7303 2.5259 2.5331 2.8914 2.9022 3.2893 3.2903 4.3509 4.3560 k = 0.3333 0.5774 0.5653 ( 2796 PWs) bands (ev): -13.5508 -13.5508 -13.4508 -13.4508 -13.4222 -13.4222 -10.5168 -10.5168 -5.5418 -5.5415 -4.2074 -4.2073 -4.1454 -4.1444 -2.0364 -2.0351 -2.0004 -1.9993 -0.4837 -0.4812 0.2060 0.2089 0.3557 0.3559 0.8959 0.8977 1.4089 1.4113 1.5956 1.5957 1.6635 1.6648 2.5266 2.5339 2.8822 2.8930 3.2344 3.2355 4.3612 4.3661 k = 0.3333 0.5774 0.5855 ( 2790 PWs) bands (ev): -13.5110 -13.5109 -13.4098 -13.4098 -13.3836 -13.3836 -10.4767 -10.4767 -5.4908 -5.4905 -4.1770 -4.1768 -4.0972 -4.0963 -2.0101 -2.0088 -1.9689 -1.9679 -0.4690 -0.4666 0.1761 0.1787 0.3016 0.3018 0.8067 0.8081 1.3514 1.3540 1.5637 1.5637 1.6068 1.6084 2.5269 2.5343 2.8719 2.8828 3.1834 3.1847 4.3714 4.3763 k = 0.3333 0.5774 0.6056 ( 2790 PWs) bands (ev): -13.4703 -13.4702 -13.3679 -13.3679 -13.3442 -13.3442 -10.4357 -10.4357 -5.4384 -5.4382 -4.1465 -4.1463 -4.0478 -4.0468 -1.9848 -1.9835 -1.9379 -1.9369 -0.4565 -0.4541 0.1384 0.1407 0.2392 0.2394 0.7116 0.7126 1.2989 1.3017 1.5416 1.5417 1.5598 1.5617 2.5264 2.5339 2.8605 2.8714 3.1366 3.1380 4.3815 4.3863 k = 0.3333 0.5774 0.6258 ( 2793 PWs) bands (ev): -13.4288 -13.4287 -13.3252 -13.3252 -13.3041 -13.3040 -10.3939 -10.3939 -5.3848 -5.3845 -4.1162 -4.1160 -3.9971 -3.9961 -1.9608 -1.9595 -1.9078 -1.9068 -0.4467 -0.4444 0.0933 0.0953 0.1698 0.1700 0.6131 0.6139 1.2498 1.2527 1.5226 1.5244 1.5288 1.5292 2.5250 2.5325 2.8478 2.8587 3.0941 3.0956 4.3914 4.3961 k = 0.3333 0.5774 0.6460 ( 2793 PWs) bands (ev): -13.3866 -13.3865 -13.2817 -13.2817 -13.2632 -13.2632 -10.3514 -10.3514 -5.3298 -5.3296 -4.0861 -4.0859 -3.9452 -3.9442 -1.9386 -1.9373 -1.8789 -1.8780 -0.4405 -0.4382 0.0413 0.0430 0.0951 0.0954 0.5137 0.5142 1.2032 1.2061 1.4953 1.4976 1.5240 1.5242 2.5223 2.5298 2.8337 2.8447 3.0560 3.0577 4.4009 4.4055 k = 0.3333 0.5774 0.6662 ( 2784 PWs) bands (ev): -13.3437 -13.3436 -13.2375 -13.2375 -13.2218 -13.2218 -10.3083 -10.3083 -5.2737 -5.2734 -4.0564 -4.0563 -3.8922 -3.8912 -1.9187 -1.9174 -1.8518 -1.8509 -0.4390 -0.4368 -0.0163 -0.0150 0.0171 0.0174 0.4154 0.4157 1.1585 1.1613 1.4773 1.4799 1.5262 1.5263 2.5181 2.5257 2.8183 2.8293 3.0223 3.0242 4.4099 4.4144 k = 0.3333 0.5774 0.6864 ( 2787 PWs) bands (ev): -13.3002 -13.3002 -13.1927 -13.1927 -13.1798 -13.1798 -10.2646 -10.2646 -5.2164 -5.2161 -4.0274 -4.0272 -3.8381 -3.8371 -1.9017 -1.9005 -1.8269 -1.8260 -0.4435 -0.4414 -0.0782 -0.0774 -0.0626 -0.0621 0.3203 0.3204 1.1153 1.1181 1.4677 1.4706 1.5341 1.5343 2.5122 2.5198 2.8014 2.8123 2.9929 2.9949 4.4180 4.4224 k = 0.3333 0.5774 0.7066 ( 2793 PWs) bands (ev): -13.2563 -13.2563 -13.1473 -13.1473 -13.1374 -13.1374 -10.2203 -10.2203 -5.1580 -5.1577 -3.9991 -3.9990 -3.7831 -3.7821 -1.8884 -1.8872 -1.8049 -1.8041 -0.4559 -0.4539 -0.1442 -0.1427 -0.1420 -0.1396 0.2305 0.2307 1.0740 1.0767 1.4657 1.4688 1.5468 1.5470 2.5045 2.5120 2.7828 2.7937 2.9676 2.9698 4.4249 4.4291 k = 0.3333 0.5774 0.7268 ( 2793 PWs) bands (ev): -13.2120 -13.2119 -13.1015 -13.1015 -13.0946 -13.0946 -10.1757 -10.1757 -5.0986 -5.0984 -3.9717 -3.9716 -3.7271 -3.7262 -1.8796 -1.8783 -1.7865 -1.7858 -0.4780 -0.4763 -0.2197 -0.2193 -0.2080 -0.2070 0.1485 0.1489 1.0348 1.0373 1.4703 1.4736 1.5634 1.5637 2.4946 2.5021 2.7627 2.7735 2.9462 2.9486 4.4301 4.4341 k = 0.3333 0.5774 0.7470 ( 2787 PWs) bands (ev): -13.1673 -13.1673 -13.0552 -13.0552 -13.0515 -13.0515 -10.1308 -10.1308 -5.0384 -5.0381 -3.9455 -3.9454 -3.6703 -3.6694 -1.8760 -1.8748 -1.7726 -1.7719 -0.5117 -0.5103 -0.2931 -0.2929 -0.2722 -0.2716 0.0763 0.0770 0.9982 1.0005 1.4806 1.4840 1.5830 1.5833 2.4826 2.4900 2.7408 2.7517 2.9286 2.9311 4.4328 4.4367 k = 0.3333 0.5774 0.7672 ( 2787 PWs) bands (ev): -13.1224 -13.1224 -13.0088 -13.0087 -13.0083 -13.0082 -10.0857 -10.0857 -4.9773 -4.9770 -3.9205 -3.9204 -3.6128 -3.6118 -1.8786 -1.8774 -1.7641 -1.7635 -0.5581 -0.5570 -0.3612 -0.3611 -0.3334 -0.3331 0.0153 0.0162 0.9645 0.9667 1.4956 1.4992 1.6049 1.6054 2.4681 2.4754 2.7172 2.7280 2.9143 2.9170 4.4322 4.4358 k = 0.3333 0.5774 0.7873 ( 2799 PWs) bands (ev): -13.0774 -13.0774 -12.9649 -12.9649 -12.9621 -12.9621 -10.0404 -10.0404 -4.9155 -4.9152 -3.8971 -3.8970 -3.5547 -3.5537 -1.8883 -1.8871 -1.7619 -1.7615 -0.6168 -0.6160 -0.4227 -0.4225 -0.3899 -0.3899 -0.0348 -0.0337 0.9343 0.9363 1.5145 1.5183 1.6286 1.6291 2.4511 2.4582 2.6918 2.7025 2.9031 2.9059 4.4267 4.4301 k = 0.3333 0.5774 0.8075 ( 2799 PWs) bands (ev): -13.0324 -13.0324 -12.9216 -12.9215 -12.9153 -12.9153 -9.9952 -9.9952 -4.8531 -4.8528 -3.8752 -3.8751 -3.4960 -3.4950 -1.9057 -1.9046 -1.7670 -1.7667 -0.6859 -0.6853 -0.4761 -0.4760 -0.4404 -0.4401 -0.0755 -0.0742 0.9081 0.9098 1.5369 1.5408 1.6535 1.6542 2.4315 2.4384 2.6646 2.6753 2.8947 2.8977 4.4149 4.4179 k = 0.3333 0.5774 0.8277 ( 2793 PWs) bands (ev): -12.9875 -12.9874 -12.8783 -12.8783 -12.8686 -12.8686 -9.9500 -9.9500 -4.7901 -4.7899 -3.8552 -3.8551 -3.4369 -3.4359 -1.9312 -1.9301 -1.7801 -1.7799 -0.7629 -0.7625 -0.5208 -0.5207 -0.4832 -0.4826 -0.1089 -0.1076 0.8860 0.8876 1.5621 1.5660 1.6791 1.6799 2.4094 2.4161 2.6357 2.6463 2.8889 2.8920 4.3949 4.3977 k = 0.3333 0.5774 0.8479 ( 2793 PWs) bands (ev): -12.9427 -12.9427 -12.8353 -12.8353 -12.8220 -12.8220 -9.9051 -9.9051 -4.7268 -4.7266 -3.8371 -3.8370 -3.3775 -3.3765 -1.9650 -1.9640 -1.8015 -1.8015 -0.8451 -0.8448 -0.5563 -0.5562 -0.5176 -0.5167 -0.1373 -0.1360 0.8682 0.8696 1.5895 1.5936 1.7048 1.7059 2.3848 2.3912 2.6049 2.6154 2.8853 2.8885 4.3656 4.3681 k = 0.3333 0.5774 0.8681 ( 2799 PWs) bands (ev): -12.8983 -12.8983 -12.7926 -12.7926 -12.7758 -12.7758 -9.8605 -9.8605 -4.6633 -4.6630 -3.8211 -3.8210 -3.3179 -3.3170 -2.0066 -2.0056 -1.8313 -1.8312 -0.9305 -0.9303 -0.5827 -0.5827 -0.5430 -0.5420 -0.1622 -0.1609 0.8548 0.8559 1.6188 1.6229 1.7302 1.7315 2.3579 2.3639 2.5724 2.5828 2.8836 2.8869 4.3269 4.3293 k = 0.3333 0.5774 0.8883 ( 2802 PWs) bands (ev): -12.8544 -12.8543 -12.7504 -12.7504 -12.7299 -12.7299 -9.8165 -9.8165 -4.5996 -4.5994 -3.8072 -3.8071 -3.2584 -3.2574 -2.0553 -2.0544 -1.8689 -1.8687 -1.0173 -1.0172 -0.6005 -0.6004 -0.5597 -0.5584 -0.1846 -0.1834 0.8455 0.8464 1.6496 1.6538 1.7545 1.7561 2.3292 2.3347 2.5382 2.5485 2.8836 2.8870 4.2804 4.2828 k = 0.3333 0.5774 0.9085 ( 2793 PWs) bands (ev): -12.8110 -12.8109 -12.7087 -12.7087 -12.6845 -12.6845 -9.7730 -9.7730 -4.5360 -4.5357 -3.7955 -3.7954 -3.1989 -3.1980 -2.1101 -2.1092 -1.9134 -1.9131 -1.1043 -1.1042 -0.6104 -0.6103 -0.5681 -0.5667 -0.2050 -0.2038 0.8401 0.8408 1.6816 1.6858 1.7771 1.7791 2.2994 2.3043 2.5024 2.5126 2.8851 2.8886 4.2285 4.2309 k = 0.3333 0.5774 0.9287 ( 2799 PWs) bands (ev): -12.7683 -12.7682 -12.6678 -12.6677 -12.6398 -12.6398 -9.7302 -9.7302 -4.4725 -4.4723 -3.7861 -3.7860 -3.1398 -3.1389 -2.1698 -2.1690 -1.9636 -1.9633 -1.1907 -1.1907 -0.6135 -0.6134 -0.5693 -0.5677 -0.2235 -0.2224 0.8382 0.8386 1.7144 1.7186 1.7967 1.7993 2.2693 2.2734 2.4651 2.4751 2.8878 2.8913 4.1736 4.1762 k = 0.3333 0.5774 0.9489 ( 2799 PWs) bands (ev): -12.7264 -12.7264 -12.6276 -12.6276 -12.5960 -12.5960 -9.6884 -9.6884 -4.4095 -4.4093 -3.7789 -3.7788 -3.0812 -3.0803 -2.2332 -2.2325 -2.0183 -2.0178 -1.2758 -1.2758 -0.6109 -0.6107 -0.5643 -0.5625 -0.2400 -0.2391 0.8393 0.8396 1.7478 1.7521 1.8121 1.8155 2.2404 2.2436 2.4265 2.4364 2.8916 2.8952 4.1177 4.1206 k = 0.3333 0.5774 0.9690 ( 2799 PWs) bands (ev): -12.6855 -12.6855 -12.5885 -12.5884 -12.5531 -12.5531 -9.6475 -9.6475 -4.3470 -4.3468 -3.7739 -3.7738 -3.0234 -3.0224 -2.2992 -2.2984 -2.0760 -2.0756 -1.3591 -1.3591 -0.6035 -0.6033 -0.5541 -0.5522 -0.2545 -0.2537 0.8431 0.8432 1.7815 1.7858 1.8216 1.8259 2.2147 2.2167 2.3868 2.3966 2.8962 2.8999 4.0627 4.0658 k = 0.3333 0.5774 0.9892 ( 2799 PWs) bands (ev): -12.6457 -12.6457 -12.5504 -12.5504 -12.5113 -12.5112 -9.6078 -9.6078 -4.2852 -4.2850 -3.7710 -3.7709 -2.9664 -2.9655 -2.3665 -2.3658 -2.1357 -2.1352 -1.4401 -1.4401 -0.5924 -0.5921 -0.5398 -0.5378 -0.2667 -0.2660 0.8490 0.8491 1.8152 1.8196 1.8233 1.8286 2.1942 2.1950 2.3462 2.3559 2.9015 2.9053 4.0094 4.0128 k = 0.3333 0.5774 1.0094 ( 2799 PWs) bands (ev): -12.6072 -12.6072 -12.5135 -12.5135 -12.4707 -12.4707 -9.5695 -9.5695 -4.2244 -4.2242 -3.7699 -3.7699 -2.9106 -2.9097 -2.4343 -2.4337 -2.1961 -2.1956 -1.5186 -1.5185 -0.5785 -0.5781 -0.5224 -0.5203 -0.2765 -0.2759 0.8566 0.8569 1.8154 1.8216 1.8487 1.8532 2.1804 2.1809 2.3051 2.3146 2.9074 2.9112 3.9585 3.9623 k = 0.3333 0.5774 1.0296 ( 2793 PWs) bands (ev): -12.5701 -12.5700 -12.4780 -12.4780 -12.4316 -12.4315 -9.5325 -9.5325 -4.1648 -4.1646 -3.7707 -3.7706 -2.8563 -2.8554 -2.5017 -2.5011 -2.2563 -2.2558 -1.5940 -1.5940 -0.5624 -0.5620 -0.5028 -0.5006 -0.2838 -0.2833 0.8657 0.8660 1.7977 1.8046 1.8816 1.8862 2.1740 2.1755 2.2639 2.2732 2.9137 2.9175 3.9104 3.9146 k = 0.3333 0.5774 1.0498 ( 2796 PWs) bands (ev): -12.5345 -12.5345 -12.4440 -12.4440 -12.3940 -12.3940 -9.4972 -9.4972 -4.1066 -4.1064 -3.7730 -3.7729 -2.8037 -2.8029 -2.5680 -2.5674 -2.3154 -2.3148 -1.6664 -1.6664 -0.5448 -0.5445 -0.4816 -0.4793 -0.2887 -0.2882 0.8757 0.8761 1.7711 1.7785 1.9135 1.9183 2.1752 2.1775 2.2232 2.2322 2.9203 2.9241 3.8646 3.8671 k = 0.3333 0.5774 1.0700 ( 2805 PWs) bands (ev): -12.5006 -12.5005 -12.4116 -12.4116 -12.3581 -12.3581 -9.4635 -9.4635 -4.0501 -4.0499 -3.7766 -3.7766 -2.7534 -2.7525 -2.6326 -2.6320 -2.3725 -2.3719 -1.7353 -1.7353 -0.5264 -0.5261 -0.4595 -0.4572 -0.2911 -0.2907 0.8864 0.8869 1.7376 1.7453 1.9438 1.9487 2.1822 2.1836 2.1851 2.1924 2.9270 2.9308 3.7731 3.7731 k = 0.3333 0.5774 1.0902 ( 2805 PWs) bands (ev): -12.4685 -12.4685 -12.3810 -12.3810 -12.3242 -12.3242 -9.4318 -9.4318 -3.9954 -3.9952 -3.7812 -3.7812 -2.7057 -2.7052 -2.6949 -2.6941 -2.4266 -2.4261 -1.8004 -1.8004 -0.5077 -0.5073 -0.4371 -0.4347 -0.2912 -0.2909 0.8975 0.8981 1.6998 1.7075 1.9710 1.9764 2.1468 2.1548 2.1936 2.1966 2.9338 2.9377 3.6835 3.6836 k = 0.3333 0.5774 1.1104 ( 2805 PWs) bands (ev): -12.4384 -12.4383 -12.3523 -12.3522 -12.2922 -12.2922 -9.4020 -9.4020 -3.9429 -3.9427 -3.7867 -3.7867 -2.7544 -2.7540 -2.6620 -2.6612 -2.4765 -2.4759 -1.8617 -1.8617 -0.4889 -0.4886 -0.4148 -0.4124 -0.2893 -0.2891 0.9087 0.9095 1.6595 1.6672 1.9919 1.9984 2.1161 2.1230 2.2073 2.2104 2.9407 2.9446 3.5987 3.5988 k = 0.3333 0.5774 1.1305 ( 2799 PWs) bands (ev): -12.4103 -12.4103 -12.3255 -12.3255 -12.2625 -12.2625 -9.3743 -9.3743 -3.8928 -3.8926 -3.7926 -3.7926 -2.8108 -2.8104 -2.6261 -2.6254 -2.5180 -2.5172 -1.9186 -1.9186 -0.4707 -0.4703 -0.3931 -0.3906 -0.2856 -0.2854 0.9198 0.9206 1.6184 1.6260 1.9988 2.0071 2.0996 2.1045 2.2222 2.2254 2.9477 2.9515 3.5190 3.5191 k = 0.3333 0.5774 1.1507 ( 2799 PWs) bands (ev): -12.3845 -12.3845 -12.3010 -12.3009 -12.2350 -12.2350 -9.3489 -9.3489 -3.8454 -3.8452 -3.7989 -3.7988 -2.8638 -2.8633 -2.6141 -2.6136 -2.5349 -2.5339 -1.9711 -1.9711 -0.4532 -0.4528 -0.3724 -0.3698 -0.2806 -0.2804 0.9305 0.9314 1.5779 1.5853 1.9857 1.9953 2.1033 2.1068 2.2373 2.2406 2.9546 2.9584 3.4447 3.4449 k = 0.3333 0.5774 1.1709 ( 2823 PWs) bands (ev): -12.3611 -12.3611 -12.2786 -12.2786 -12.2101 -12.2101 -9.3258 -9.3258 -3.8052 -3.8052 -3.8010 -3.8008 -2.9130 -2.9126 -2.6370 -2.6366 -2.5162 -2.5152 -2.0190 -2.0190 -0.4368 -0.4365 -0.3529 -0.3503 -0.2746 -0.2744 0.9406 0.9416 1.5390 1.5463 1.9610 1.9708 2.1189 2.1221 2.2520 2.2554 2.9614 2.9652 3.3761 3.3763 k = 0.3333 0.5774 1.1911 ( 2793 PWs) bands (ev): -12.3401 -12.3401 -12.2586 -12.2586 -12.1877 -12.1877 -9.3052 -9.3052 -3.8112 -3.8112 -3.7599 -3.7597 -2.9579 -2.9575 -2.6691 -2.6687 -2.4876 -2.4866 -2.0618 -2.0617 -0.4217 -0.4214 -0.3349 -0.3323 -0.2678 -0.2677 0.9501 0.9511 1.5028 1.5100 1.9339 1.9437 2.1379 2.1410 2.2661 2.2695 2.9685 2.9722 3.3136 3.3139 k = 0.3333 0.5774 1.2113 ( 2793 PWs) bands (ev): -12.3217 -12.3216 -12.2411 -12.2411 -12.1681 -12.1681 -9.2872 -9.2872 -3.8168 -3.8168 -3.7225 -3.7224 -2.9986 -2.9982 -2.6999 -2.6995 -2.4597 -2.4587 -2.0994 -2.0994 -0.4081 -0.4078 -0.3188 -0.3162 -0.2610 -0.2609 0.9586 0.9597 1.4698 1.4769 1.9078 1.9174 2.1565 2.1597 2.2788 2.2823 2.9757 2.9793 3.2574 3.2578 k = 0.3333 0.5774 1.2315 ( 2793 PWs) bands (ev): -12.3059 -12.3059 -12.2261 -12.2261 -12.1513 -12.1513 -9.2718 -9.2718 -3.8219 -3.8219 -3.6893 -3.6891 -3.0344 -3.0340 -2.7270 -2.7266 -2.4348 -2.4339 -2.1317 -2.1316 -0.3963 -0.3960 -0.3048 -0.3021 -0.2543 -0.2543 0.9661 0.9672 1.4409 1.4478 1.8842 1.8937 2.1735 2.1766 2.2901 2.2936 2.9832 2.9867 3.2077 3.2082 k = 0.3333 0.5774 1.2517 ( 2787 PWs) bands (ev): -12.2929 -12.2929 -12.2138 -12.2137 -12.1374 -12.1374 -9.2590 -9.2590 -3.8262 -3.8262 -3.6607 -3.6605 -3.0649 -3.0646 -2.7498 -2.7493 -2.4138 -2.4129 -2.1583 -2.1583 -0.3864 -0.3861 -0.2930 -0.2903 -0.2483 -0.2483 0.9725 0.9736 1.4164 1.4233 1.8641 1.8736 2.1881 2.1912 2.2996 2.3031 2.9912 2.9947 3.1646 3.1652 k = 0.3333 0.5774 1.2719 ( 2793 PWs) bands (ev): -12.2827 -12.2827 -12.2041 -12.2041 -12.1265 -12.1265 -9.2491 -9.2491 -3.8298 -3.8298 -3.6374 -3.6372 -3.0897 -3.0894 -2.7677 -2.7673 -2.3972 -2.3962 -2.1793 -2.1792 -0.3786 -0.3783 -0.2837 -0.2810 -0.2433 -0.2433 0.9775 0.9786 1.3970 1.4038 1.8479 1.8573 2.1998 2.2030 2.3071 2.3107 3.0002 3.0036 3.1280 3.1287 k = 0.3333 0.5774 1.2921 ( 2787 PWs) bands (ev): -12.2754 -12.2754 -12.1971 -12.1971 -12.1187 -12.1187 -9.2420 -9.2420 -3.8323 -3.8323 -3.6200 -3.6198 -3.1081 -3.1077 -2.7806 -2.7801 -2.3851 -2.3842 -2.1943 -2.1942 -0.3729 -0.3726 -0.2769 -0.2742 -0.2394 -0.2394 0.9811 0.9823 1.3828 1.3896 1.8361 1.8455 2.2084 2.2116 2.3127 2.3163 3.0101 3.0136 3.0982 3.0988 k = 0.3333 0.5774 1.3122 ( 2787 PWs) bands (ev): -12.2710 -12.2710 -12.1929 -12.1929 -12.1140 -12.1139 -9.2377 -9.2377 -3.8339 -3.8339 -3.6092 -3.6090 -3.1194 -3.1191 -2.7884 -2.7879 -2.3778 -2.3768 -2.2033 -2.2033 -0.3694 -0.3692 -0.2728 -0.2701 -0.2370 -0.2370 0.9834 0.9846 1.3742 1.3809 1.8289 1.8383 2.2137 2.2168 2.3160 2.3196 3.0203 3.0240 3.0759 3.0763 k = 0.3333 0.5774 1.3324 ( 2778 PWs) bands (ev): -12.2695 -12.2695 -12.1915 -12.1915 -12.1124 -12.1124 -9.2362 -9.2362 -3.8344 -3.8344 -3.6056 -3.6054 -3.1232 -3.1229 -2.7910 -2.7905 -2.3753 -2.3744 -2.2063 -2.2063 -0.3683 -0.3680 -0.2714 -0.2687 -0.2362 -0.2362 0.9841 0.9853 1.3713 1.3781 1.8265 1.8359 2.2154 2.2186 2.3171 2.3208 3.0261 3.0302 3.0662 3.0663 Writing output data file C3N4.save init_run : 0.19s CPU 0.35s WALL ( 1 calls) electrons : 153.70s CPU 154.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 153.70s CPU 154.73s 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 : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 365 calls) cegterg : 139.49s CPU 140.35s WALL ( 365 calls) Called by sum_band: Called by *egterg: h_psi : 108.07s CPU 111.17s WALL ( 6262 calls) s_psi : 3.35s CPU 3.40s WALL ( 6262 calls) g_psi : 0.21s CPU 0.24s WALL ( 5532 calls) cdiaghg : 28.67s CPU 28.25s WALL ( 5897 calls) cegterg:over : 4.04s CPU 4.00s WALL ( 5532 calls) cegterg:upda : 1.40s CPU 1.44s WALL ( 5532 calls) cegterg:last : 0.77s CPU 1.21s WALL ( 1460 calls) Called by h_psi: h_psi:vloc : 102.65s CPU 105.62s WALL ( 6262 calls) h_psi:vnl : 5.38s CPU 5.42s WALL ( 6262 calls) add_vuspsi : 2.04s CPU 2.27s WALL ( 6262 calls) General routines calbec : 3.33s CPU 3.13s WALL ( 6262 calls) fft : 0.01s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 99.40s CPU 101.47s WALL ( 778968 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.02s CPU 0.11s WALL ( 730 calls) Parallel routines fft_scatter : 67.88s CPU 63.59s WALL ( 778991 calls) PWSCF : 2m48.87s CPU 2m53.11s WALL This run was terminated on: 14:43: 1 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=