Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:18:57 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: ./ZnxH3Cx2.save/ file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 41 12 3669 1538 241 Max 74 42 13 3677 1554 244 Sum 2655 1493 437 132249 55703 8711 bravais-lattice index = 14 lattice parameter (alat) = 12.9295 a.u. unit-cell volume = 1323.8365 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.929505 celldm(2)= 0.611225 celldm(3)= 1.173478 celldm(4)= 0.520419 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.611225 0.000000 ) a(3) = ( 0.000000 0.610700 1.002046 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.636059 -0.997101 ) b(3) = ( 0.000000 0.000000 0.997958 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/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. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 250 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 2) = ( 0.0000000 0.0000000 0.0216947), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.0433895), wk = 0.0040000 k( 4) = ( 0.0000000 0.0000000 0.0650842), wk = 0.0040000 k( 5) = ( 0.0000000 0.0000000 0.0867790), wk = 0.0040000 k( 6) = ( 0.0000000 0.0000000 0.1084737), wk = 0.0040000 k( 7) = ( 0.0000000 0.0000000 0.1301684), wk = 0.0040000 k( 8) = ( 0.0000000 0.0000000 0.1518632), wk = 0.0040000 k( 9) = ( 0.0000000 0.0000000 0.1735579), wk = 0.0040000 k( 10) = ( 0.0000000 0.0000000 0.1952527), wk = 0.0040000 k( 11) = ( 0.0000000 0.0000000 0.2169474), wk = 0.0040000 k( 12) = ( 0.0000000 0.0000000 0.2386422), wk = 0.0040000 k( 13) = ( 0.0000000 0.0000000 0.2603369), wk = 0.0040000 k( 14) = ( 0.0000000 0.0000000 0.2820316), wk = 0.0040000 k( 15) = ( 0.0000000 0.0000000 0.3037264), wk = 0.0040000 k( 16) = ( 0.0000000 0.0000000 0.3254211), wk = 0.0040000 k( 17) = ( 0.0000000 0.0000000 0.3471159), wk = 0.0040000 k( 18) = ( 0.0000000 0.0000000 0.3688106), wk = 0.0040000 k( 19) = ( 0.0000000 0.0000000 0.3905054), wk = 0.0040000 k( 20) = ( 0.0000000 0.0000000 0.4122001), wk = 0.0040000 k( 21) = ( 0.0000000 0.0000000 0.4338948), wk = 0.0040000 k( 22) = ( 0.0000000 0.0000000 0.4555896), wk = 0.0040000 k( 23) = ( 0.0000000 0.0000000 0.4772843), wk = 0.0040000 k( 24) = ( 0.0000000 0.0000000 0.4989791), wk = 0.0040000 k( 25) = ( 0.0000000 0.0000000 0.4989791), wk = 0.0040000 k( 26) = ( 0.0000000 0.0215202 0.4989791), wk = 0.0040000 k( 27) = ( 0.0000000 0.0430405 0.4989791), wk = 0.0040000 k( 28) = ( 0.0000000 0.0645607 0.4989791), wk = 0.0040000 k( 29) = ( 0.0000000 0.0860809 0.4989791), wk = 0.0040000 k( 30) = ( 0.0000000 0.1076011 0.4989791), wk = 0.0040000 k( 31) = ( 0.0000000 0.1291214 0.4989791), wk = 0.0040000 k( 32) = ( 0.0000000 0.1506416 0.4989791), wk = 0.0040000 k( 33) = ( 0.0000000 0.1721618 0.4989791), wk = 0.0040000 k( 34) = ( 0.0000000 0.1936820 0.4989791), wk = 0.0040000 k( 35) = ( 0.0000000 0.2152023 0.4989791), wk = 0.0040000 k( 36) = ( 0.0000000 0.2367225 0.4989791), wk = 0.0040000 k( 37) = ( 0.0000000 0.2582427 0.4989791), wk = 0.0040000 k( 38) = ( 0.0000000 0.2797630 0.4989791), wk = 0.0040000 k( 39) = ( 0.0000000 0.3012832 0.4989791), wk = 0.0040000 k( 40) = ( 0.0000000 0.3228034 0.4989791), wk = 0.0040000 k( 41) = ( 0.0000000 0.3443236 0.4989791), wk = 0.0040000 k( 42) = ( 0.0000000 0.3658439 0.4989791), wk = 0.0040000 k( 43) = ( 0.0000000 0.3873641 0.4989791), wk = 0.0040000 k( 44) = ( 0.0000000 0.4088843 0.4989791), wk = 0.0040000 k( 45) = ( 0.0000000 0.4304045 0.4989791), wk = 0.0040000 k( 46) = ( 0.0000000 0.4519248 0.4989791), wk = 0.0040000 k( 47) = ( 0.0000000 0.4734450 0.4989791), wk = 0.0040000 k( 48) = ( 0.0000000 0.4949652 0.4989791), wk = 0.0040000 k( 49) = ( 0.0000000 0.5164854 0.4989791), wk = 0.0040000 k( 50) = ( 0.0000000 0.5380057 0.4989791), wk = 0.0040000 k( 51) = ( 0.0000000 0.5595259 0.4989791), wk = 0.0040000 k( 52) = ( 0.0000000 0.5810461 0.4989791), wk = 0.0040000 k( 53) = ( 0.0000000 0.6025664 0.4989791), wk = 0.0040000 k( 54) = ( 0.0000000 0.6240866 0.4989791), wk = 0.0040000 k( 55) = ( 0.0000000 0.6456068 0.4989791), wk = 0.0040000 k( 56) = ( 0.0000000 0.6671270 0.4989791), wk = 0.0040000 k( 57) = ( 0.0000000 0.6886473 0.4989791), wk = 0.0040000 k( 58) = ( 0.0000000 0.7101675 0.4989791), wk = 0.0040000 k( 59) = ( 0.0000000 0.7316877 0.4989791), wk = 0.0040000 k( 60) = ( 0.0000000 0.7532079 0.4989791), wk = 0.0040000 k( 61) = ( 0.0000000 0.7747282 0.4989791), wk = 0.0040000 k( 62) = ( 0.0000000 0.7962484 0.4989791), wk = 0.0040000 k( 63) = ( 0.0000000 0.8177686 0.4989791), wk = 0.0040000 k( 64) = ( 0.0000000 0.8177686 0.4989791), wk = 0.0040000 k( 65) = ( 0.0000000 0.8177800 0.4773029), wk = 0.0040000 k( 66) = ( 0.0000000 0.8177913 0.4556268), wk = 0.0040000 k( 67) = ( 0.0000000 0.8178027 0.4339507), wk = 0.0040000 k( 68) = ( 0.0000000 0.8178140 0.4122746), wk = 0.0040000 k( 69) = ( 0.0000000 0.8178254 0.3905985), wk = 0.0040000 k( 70) = ( 0.0000000 0.8178367 0.3689224), wk = 0.0040000 k( 71) = ( 0.0000000 0.8178481 0.3472462), wk = 0.0040000 k( 72) = ( 0.0000000 0.8178594 0.3255701), wk = 0.0040000 k( 73) = ( 0.0000000 0.8178708 0.3038940), wk = 0.0040000 k( 74) = ( 0.0000000 0.8178821 0.2822179), wk = 0.0040000 k( 75) = ( 0.0000000 0.8178934 0.2605418), wk = 0.0040000 k( 76) = ( 0.0000000 0.8179048 0.2388656), wk = 0.0040000 k( 77) = ( 0.0000000 0.8179162 0.2171895), wk = 0.0040000 k( 78) = ( 0.0000000 0.8179275 0.1955134), wk = 0.0040000 k( 79) = ( 0.0000000 0.8179388 0.1738373), wk = 0.0040000 k( 80) = ( 0.0000000 0.8179502 0.1521612), wk = 0.0040000 k( 81) = ( 0.0000000 0.8179616 0.1304850), wk = 0.0040000 k( 82) = ( 0.0000000 0.8179729 0.1088089), wk = 0.0040000 k( 83) = ( 0.0000000 0.8179843 0.0871328), wk = 0.0040000 k( 84) = ( 0.0000000 0.8179956 0.0654567), wk = 0.0040000 k( 85) = ( 0.0000000 0.8180070 0.0437806), wk = 0.0040000 k( 86) = ( 0.0000000 0.8180183 0.0221044), wk = 0.0040000 k( 87) = ( 0.0000000 0.8180297 0.0004283), wk = 0.0040000 k( 88) = ( 0.0000000 0.8180297 0.0004283), wk = 0.0040000 k( 89) = ( 0.0217391 0.8180297 0.0004283), wk = 0.0040000 k( 90) = ( 0.0434783 0.8180297 0.0004283), wk = 0.0040000 k( 91) = ( 0.0652174 0.8180297 0.0004283), wk = 0.0040000 k( 92) = ( 0.0869565 0.8180297 0.0004283), wk = 0.0040000 k( 93) = ( 0.1086957 0.8180297 0.0004283), wk = 0.0040000 k( 94) = ( 0.1304348 0.8180297 0.0004283), wk = 0.0040000 k( 95) = ( 0.1521739 0.8180297 0.0004283), wk = 0.0040000 k( 96) = ( 0.1739130 0.8180297 0.0004283), wk = 0.0040000 k( 97) = ( 0.1956522 0.8180297 0.0004283), wk = 0.0040000 k( 98) = ( 0.2173913 0.8180297 0.0004283), wk = 0.0040000 k( 99) = ( 0.2391304 0.8180297 0.0004283), wk = 0.0040000 k( 100) = ( 0.2608696 0.8180297 0.0004283), wk = 0.0040000 k( 101) = ( 0.2826087 0.8180297 0.0004283), wk = 0.0040000 k( 102) = ( 0.3043478 0.8180297 0.0004283), wk = 0.0040000 k( 103) = ( 0.3260870 0.8180297 0.0004283), wk = 0.0040000 k( 104) = ( 0.3478261 0.8180297 0.0004283), wk = 0.0040000 k( 105) = ( 0.3695652 0.8180297 0.0004283), wk = 0.0040000 k( 106) = ( 0.3913044 0.8180297 0.0004283), wk = 0.0040000 k( 107) = ( 0.4130435 0.8180297 0.0004283), wk = 0.0040000 k( 108) = ( 0.4347826 0.8180297 0.0004283), wk = 0.0040000 k( 109) = ( 0.4565217 0.8180297 0.0004283), wk = 0.0040000 k( 110) = ( 0.4782609 0.8180297 0.0004283), wk = 0.0040000 k( 111) = ( 0.5000000 0.8180297 0.0004283), wk = 0.0040000 k( 112) = ( 0.5000000 0.8180297 0.0004283), wk = 0.0040000 k( 113) = ( 0.5000000 0.8180410 -0.0212478), wk = 0.0040000 k( 114) = ( 0.5000000 0.8180523 -0.0429239), wk = 0.0040000 k( 115) = ( 0.5000000 0.8180637 -0.0646000), wk = 0.0040000 k( 116) = ( 0.5000000 0.8180751 -0.0862762), wk = 0.0040000 k( 117) = ( 0.5000000 0.8180864 -0.1079523), wk = 0.0040000 k( 118) = ( 0.5000000 0.8180977 -0.1296284), wk = 0.0040000 k( 119) = ( 0.5000000 0.8181091 -0.1513045), wk = 0.0040000 k( 120) = ( 0.5000000 0.8181205 -0.1729806), wk = 0.0040000 k( 121) = ( 0.5000000 0.8181318 -0.1946568), wk = 0.0040000 k( 122) = ( 0.5000000 0.8181431 -0.2163329), wk = 0.0040000 k( 123) = ( 0.5000000 0.8181545 -0.2380090), wk = 0.0040000 k( 124) = ( 0.5000000 0.8181659 -0.2596851), wk = 0.0040000 k( 125) = ( 0.5000000 0.8181772 -0.2813612), wk = 0.0040000 k( 126) = ( 0.5000000 0.8181885 -0.3030374), wk = 0.0040000 k( 127) = ( 0.5000000 0.8181999 -0.3247135), wk = 0.0040000 k( 128) = ( 0.5000000 0.8182112 -0.3463896), wk = 0.0040000 k( 129) = ( 0.5000000 0.8182226 -0.3680657), wk = 0.0040000 k( 130) = ( 0.5000000 0.8182339 -0.3897418), wk = 0.0040000 k( 131) = ( 0.5000000 0.8182453 -0.4114180), wk = 0.0040000 k( 132) = ( 0.5000000 0.8182566 -0.4330941), wk = 0.0040000 k( 133) = ( 0.5000000 0.8182680 -0.4547702), wk = 0.0040000 k( 134) = ( 0.5000000 0.8182793 -0.4764463), wk = 0.0040000 k( 135) = ( 0.5000000 0.8182907 -0.4981224), wk = 0.0040000 k( 136) = ( 0.5000000 0.8182907 -0.4981224), wk = 0.0040000 k( 137) = ( 0.5000000 0.8180297 -0.4985507), wk = 0.0040000 k( 138) = ( 0.5000000 0.8180297 -0.4985507), wk = 0.0040000 k( 139) = ( 0.4782609 0.8180297 -0.4985507), wk = 0.0040000 k( 140) = ( 0.4565217 0.8180297 -0.4985507), wk = 0.0040000 k( 141) = ( 0.4347826 0.8180297 -0.4985507), wk = 0.0040000 k( 142) = ( 0.4130435 0.8180297 -0.4985507), wk = 0.0040000 k( 143) = ( 0.3913044 0.8180297 -0.4985507), wk = 0.0040000 k( 144) = ( 0.3695652 0.8180297 -0.4985507), wk = 0.0040000 k( 145) = ( 0.3478261 0.8180297 -0.4985507), wk = 0.0040000 k( 146) = ( 0.3260870 0.8180297 -0.4985507), wk = 0.0040000 k( 147) = ( 0.3043478 0.8180297 -0.4985507), wk = 0.0040000 k( 148) = ( 0.2826087 0.8180297 -0.4985507), wk = 0.0040000 k( 149) = ( 0.2608696 0.8180297 -0.4985507), wk = 0.0040000 k( 150) = ( 0.2391304 0.8180297 -0.4985507), wk = 0.0040000 k( 151) = ( 0.2173913 0.8180297 -0.4985507), wk = 0.0040000 k( 152) = ( 0.1956522 0.8180297 -0.4985507), wk = 0.0040000 k( 153) = ( 0.1739130 0.8180297 -0.4985507), wk = 0.0040000 k( 154) = ( 0.1521739 0.8180297 -0.4985507), wk = 0.0040000 k( 155) = ( 0.1304348 0.8180297 -0.4985507), wk = 0.0040000 k( 156) = ( 0.1086957 0.8180297 -0.4985507), wk = 0.0040000 k( 157) = ( 0.0869565 0.8180297 -0.4985507), wk = 0.0040000 k( 158) = ( 0.0652174 0.8180297 -0.4985507), wk = 0.0040000 k( 159) = ( 0.0434783 0.8180297 -0.4985507), wk = 0.0040000 k( 160) = ( 0.0217391 0.8180297 -0.4985507), wk = 0.0040000 k( 161) = ( 0.0000000 0.8180297 -0.4985507), wk = 0.0040000 k( 162) = ( 0.0000000 0.8180297 -0.4985507), wk = 0.0040000 k( 163) = ( 0.0000000 0.8182907 -0.4981224), wk = 0.0040000 k( 164) = ( 0.5000000 0.8177686 0.4989791), wk = 0.0040000 k( 165) = ( 0.5000000 0.7962484 0.4989791), wk = 0.0040000 k( 166) = ( 0.5000000 0.7747282 0.4989791), wk = 0.0040000 k( 167) = ( 0.5000000 0.7532079 0.4989791), wk = 0.0040000 k( 168) = ( 0.5000000 0.7316877 0.4989791), wk = 0.0040000 k( 169) = ( 0.5000000 0.7101675 0.4989791), wk = 0.0040000 k( 170) = ( 0.5000000 0.6886473 0.4989791), wk = 0.0040000 k( 171) = ( 0.5000000 0.6671270 0.4989791), wk = 0.0040000 k( 172) = ( 0.5000000 0.6456068 0.4989791), wk = 0.0040000 k( 173) = ( 0.5000000 0.6240866 0.4989791), wk = 0.0040000 k( 174) = ( 0.5000000 0.6025664 0.4989791), wk = 0.0040000 k( 175) = ( 0.5000000 0.5810461 0.4989791), wk = 0.0040000 k( 176) = ( 0.5000000 0.5595259 0.4989791), wk = 0.0040000 k( 177) = ( 0.5000000 0.5380057 0.4989791), wk = 0.0040000 k( 178) = ( 0.5000000 0.5164854 0.4989791), wk = 0.0040000 k( 179) = ( 0.5000000 0.4949652 0.4989791), wk = 0.0040000 k( 180) = ( 0.5000000 0.4734450 0.4989791), wk = 0.0040000 k( 181) = ( 0.5000000 0.4519248 0.4989791), wk = 0.0040000 k( 182) = ( 0.5000000 0.4304045 0.4989791), wk = 0.0040000 k( 183) = ( 0.5000000 0.4088843 0.4989791), wk = 0.0040000 k( 184) = ( 0.5000000 0.3873641 0.4989791), wk = 0.0040000 k( 185) = ( 0.5000000 0.3658439 0.4989791), wk = 0.0040000 k( 186) = ( 0.5000000 0.3443236 0.4989791), wk = 0.0040000 k( 187) = ( 0.5000000 0.3228034 0.4989791), wk = 0.0040000 k( 188) = ( 0.5000000 0.3012832 0.4989791), wk = 0.0040000 k( 189) = ( 0.5000000 0.2797630 0.4989791), wk = 0.0040000 k( 190) = ( 0.5000000 0.2582427 0.4989791), wk = 0.0040000 k( 191) = ( 0.5000000 0.2367225 0.4989791), wk = 0.0040000 k( 192) = ( 0.5000000 0.2152023 0.4989791), wk = 0.0040000 k( 193) = ( 0.5000000 0.1936820 0.4989791), wk = 0.0040000 k( 194) = ( 0.5000000 0.1721618 0.4989791), wk = 0.0040000 k( 195) = ( 0.5000000 0.1506416 0.4989791), wk = 0.0040000 k( 196) = ( 0.5000000 0.1291214 0.4989791), wk = 0.0040000 k( 197) = ( 0.5000000 0.1076011 0.4989791), wk = 0.0040000 k( 198) = ( 0.5000000 0.0860809 0.4989791), wk = 0.0040000 k( 199) = ( 0.5000000 0.0645607 0.4989791), wk = 0.0040000 k( 200) = ( 0.5000000 0.0430405 0.4989791), wk = 0.0040000 k( 201) = ( 0.5000000 0.0215202 0.4989791), wk = 0.0040000 k( 202) = ( 0.5000000 -0.0000000 0.4989791), wk = 0.0040000 k( 203) = ( 0.5000000 -0.0000000 0.4989791), wk = 0.0040000 k( 204) = ( 0.5000000 -0.0000000 0.4772843), wk = 0.0040000 k( 205) = ( 0.5000000 -0.0000000 0.4555896), wk = 0.0040000 k( 206) = ( 0.5000000 -0.0000000 0.4338948), wk = 0.0040000 k( 207) = ( 0.5000000 -0.0000000 0.4122001), wk = 0.0040000 k( 208) = ( 0.5000000 -0.0000000 0.3905054), wk = 0.0040000 k( 209) = ( 0.5000000 -0.0000000 0.3688106), wk = 0.0040000 k( 210) = ( 0.5000000 -0.0000000 0.3471159), wk = 0.0040000 k( 211) = ( 0.5000000 -0.0000000 0.3254211), wk = 0.0040000 k( 212) = ( 0.5000000 -0.0000000 0.3037264), wk = 0.0040000 k( 213) = ( 0.5000000 -0.0000000 0.2820316), wk = 0.0040000 k( 214) = ( 0.5000000 -0.0000000 0.2603369), wk = 0.0040000 k( 215) = ( 0.5000000 -0.0000000 0.2386422), wk = 0.0040000 k( 216) = ( 0.5000000 -0.0000000 0.2169474), wk = 0.0040000 k( 217) = ( 0.5000000 -0.0000000 0.1952527), wk = 0.0040000 k( 218) = ( 0.5000000 -0.0000000 0.1735579), wk = 0.0040000 k( 219) = ( 0.5000000 -0.0000000 0.1518632), wk = 0.0040000 k( 220) = ( 0.5000000 -0.0000000 0.1301684), wk = 0.0040000 k( 221) = ( 0.5000000 -0.0000000 0.1084737), wk = 0.0040000 k( 222) = ( 0.5000000 -0.0000000 0.0867790), wk = 0.0040000 k( 223) = ( 0.5000000 -0.0000000 0.0650842), wk = 0.0040000 k( 224) = ( 0.5000000 -0.0000000 0.0433895), wk = 0.0040000 k( 225) = ( 0.5000000 -0.0000000 0.0216947), wk = 0.0040000 k( 226) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0040000 k( 227) = ( 0.0000000 0.0000000 0.4989791), wk = 0.0040000 k( 228) = ( 0.0217391 -0.0000000 0.4989791), wk = 0.0040000 k( 229) = ( 0.0434783 -0.0000000 0.4989791), wk = 0.0040000 k( 230) = ( 0.0652174 -0.0000000 0.4989791), wk = 0.0040000 k( 231) = ( 0.0869565 -0.0000000 0.4989791), wk = 0.0040000 k( 232) = ( 0.1086957 -0.0000000 0.4989791), wk = 0.0040000 k( 233) = ( 0.1304348 -0.0000000 0.4989791), wk = 0.0040000 k( 234) = ( 0.1521739 -0.0000000 0.4989791), wk = 0.0040000 k( 235) = ( 0.1739130 -0.0000000 0.4989791), wk = 0.0040000 k( 236) = ( 0.1956522 -0.0000000 0.4989791), wk = 0.0040000 k( 237) = ( 0.2173913 -0.0000000 0.4989791), wk = 0.0040000 k( 238) = ( 0.2391304 -0.0000000 0.4989791), wk = 0.0040000 k( 239) = ( 0.2608696 -0.0000000 0.4989791), wk = 0.0040000 k( 240) = ( 0.2826087 -0.0000000 0.4989791), wk = 0.0040000 k( 241) = ( 0.3043478 -0.0000000 0.4989791), wk = 0.0040000 k( 242) = ( 0.3260870 -0.0000000 0.4989791), wk = 0.0040000 k( 243) = ( 0.3478261 -0.0000000 0.4989791), wk = 0.0040000 k( 244) = ( 0.3695652 -0.0000000 0.4989791), wk = 0.0040000 k( 245) = ( 0.3913044 -0.0000000 0.4989791), wk = 0.0040000 k( 246) = ( 0.4130435 -0.0000000 0.4989791), wk = 0.0040000 k( 247) = ( 0.4347826 -0.0000000 0.4989791), wk = 0.0040000 k( 248) = ( 0.4565217 -0.0000000 0.4989791), wk = 0.0040000 k( 249) = ( 0.4782609 -0.0000000 0.4989791), wk = 0.0040000 k( 250) = ( 0.5000000 -0.0000000 0.4989791), wk = 0.0040000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 2) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0040000 k( 4) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0040000 k( 5) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0040000 k( 6) = ( 0.0000000 0.0000000 0.1086956), wk = 0.0040000 k( 7) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0040000 k( 8) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0040000 k( 9) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0040000 k( 10) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0040000 k( 11) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0040000 k( 12) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0040000 k( 13) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0040000 k( 14) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0040000 k( 15) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0040000 k( 16) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0040000 k( 17) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0040000 k( 18) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0040000 k( 19) = ( 0.0000000 0.0000000 0.3913043), wk = 0.0040000 k( 20) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0040000 k( 21) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0040000 k( 22) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0040000 k( 23) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0040000 k( 24) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040000 k( 25) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040000 k( 26) = ( 0.0000000 0.0131537 0.5131424), wk = 0.0040000 k( 27) = ( 0.0000000 0.0263074 0.5262848), wk = 0.0040000 k( 28) = ( 0.0000000 0.0394611 0.5394272), wk = 0.0040000 k( 29) = ( 0.0000000 0.0526148 0.5525696), wk = 0.0040000 k( 30) = ( 0.0000000 0.0657685 0.5657120), wk = 0.0040000 k( 31) = ( 0.0000000 0.0789222 0.5788544), wk = 0.0040000 k( 32) = ( 0.0000000 0.0920759 0.5919968), wk = 0.0040000 k( 33) = ( 0.0000000 0.1052296 0.6051392), wk = 0.0040000 k( 34) = ( 0.0000000 0.1183833 0.6182816), wk = 0.0040000 k( 35) = ( 0.0000000 0.1315370 0.6314241), wk = 0.0040000 k( 36) = ( 0.0000000 0.1446907 0.6445665), wk = 0.0040000 k( 37) = ( 0.0000000 0.1578443 0.6577089), wk = 0.0040000 k( 38) = ( 0.0000000 0.1709980 0.6708513), wk = 0.0040000 k( 39) = ( 0.0000000 0.1841517 0.6839937), wk = 0.0040000 k( 40) = ( 0.0000000 0.1973054 0.6971361), wk = 0.0040000 k( 41) = ( 0.0000000 0.2104591 0.7102785), wk = 0.0040000 k( 42) = ( 0.0000000 0.2236128 0.7234209), wk = 0.0040000 k( 43) = ( 0.0000000 0.2367665 0.7365633), wk = 0.0040000 k( 44) = ( 0.0000000 0.2499202 0.7497057), wk = 0.0040000 k( 45) = ( 0.0000000 0.2630739 0.7628481), wk = 0.0040000 k( 46) = ( 0.0000000 0.2762276 0.7759905), wk = 0.0040000 k( 47) = ( 0.0000000 0.2893813 0.7891329), wk = 0.0040000 k( 48) = ( 0.0000000 0.3025350 0.8022753), wk = 0.0040000 k( 49) = ( 0.0000000 0.3156887 0.8154177), wk = 0.0040000 k( 50) = ( 0.0000000 0.3288424 0.8285601), wk = 0.0040000 k( 51) = ( 0.0000000 0.3419961 0.8417025), wk = 0.0040000 k( 52) = ( 0.0000000 0.3551498 0.8548449), wk = 0.0040000 k( 53) = ( 0.0000000 0.3683035 0.8679873), wk = 0.0040000 k( 54) = ( 0.0000000 0.3814572 0.8811297), wk = 0.0040000 k( 55) = ( 0.0000000 0.3946109 0.8942721), wk = 0.0040000 k( 56) = ( 0.0000000 0.4077646 0.9074145), wk = 0.0040000 k( 57) = ( 0.0000000 0.4209183 0.9205570), wk = 0.0040000 k( 58) = ( 0.0000000 0.4340720 0.9336994), wk = 0.0040000 k( 59) = ( 0.0000000 0.4472257 0.9468418), wk = 0.0040000 k( 60) = ( 0.0000000 0.4603794 0.9599842), wk = 0.0040000 k( 61) = ( 0.0000000 0.4735330 0.9731266), wk = 0.0040000 k( 62) = ( 0.0000000 0.4866867 0.9862690), wk = 0.0040000 k( 63) = ( 0.0000000 0.4998404 0.9994114), wk = 0.0040000 k( 64) = ( 0.0000000 0.4998404 0.9994114), wk = 0.0040000 k( 65) = ( 0.0000000 0.4998474 0.9776978), wk = 0.0040000 k( 66) = ( 0.0000000 0.4998543 0.9559843), wk = 0.0040000 k( 67) = ( 0.0000000 0.4998613 0.9342708), wk = 0.0040000 k( 68) = ( 0.0000000 0.4998682 0.9125572), wk = 0.0040000 k( 69) = ( 0.0000000 0.4998751 0.8908437), wk = 0.0040000 k( 70) = ( 0.0000000 0.4998821 0.8691302), wk = 0.0040000 k( 71) = ( 0.0000000 0.4998890 0.8474166), wk = 0.0040000 k( 72) = ( 0.0000000 0.4998959 0.8257031), wk = 0.0040000 k( 73) = ( 0.0000000 0.4999029 0.8039895), wk = 0.0040000 k( 74) = ( 0.0000000 0.4999098 0.7822760), wk = 0.0040000 k( 75) = ( 0.0000000 0.4999168 0.7605625), wk = 0.0040000 k( 76) = ( 0.0000000 0.4999237 0.7388489), wk = 0.0040000 k( 77) = ( 0.0000000 0.4999306 0.7171354), wk = 0.0040000 k( 78) = ( 0.0000000 0.4999376 0.6954218), wk = 0.0040000 k( 79) = ( 0.0000000 0.4999445 0.6737083), wk = 0.0040000 k( 80) = ( 0.0000000 0.4999514 0.6519948), wk = 0.0040000 k( 81) = ( 0.0000000 0.4999584 0.6302812), wk = 0.0040000 k( 82) = ( 0.0000000 0.4999653 0.6085677), wk = 0.0040000 k( 83) = ( 0.0000000 0.4999722 0.5868541), wk = 0.0040000 k( 84) = ( 0.0000000 0.4999792 0.5651406), wk = 0.0040000 k( 85) = ( 0.0000000 0.4999861 0.5434271), wk = 0.0040000 k( 86) = ( 0.0000000 0.4999931 0.5217135), wk = 0.0040000 k( 87) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0040000 k( 88) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0040000 k( 89) = ( 0.0217391 0.5000000 0.5000000), wk = 0.0040000 k( 90) = ( 0.0434783 0.5000000 0.5000000), wk = 0.0040000 k( 91) = ( 0.0652174 0.5000000 0.5000000), wk = 0.0040000 k( 92) = ( 0.0869565 0.5000000 0.5000000), wk = 0.0040000 k( 93) = ( 0.1086957 0.5000000 0.5000000), wk = 0.0040000 k( 94) = ( 0.1304348 0.5000000 0.5000000), wk = 0.0040000 k( 95) = ( 0.1521739 0.5000000 0.5000000), wk = 0.0040000 k( 96) = ( 0.1739130 0.5000000 0.5000000), wk = 0.0040000 k( 97) = ( 0.1956522 0.5000000 0.5000000), wk = 0.0040000 k( 98) = ( 0.2173913 0.5000000 0.5000000), wk = 0.0040000 k( 99) = ( 0.2391304 0.5000000 0.5000000), wk = 0.0040000 k( 100) = ( 0.2608696 0.5000000 0.5000000), wk = 0.0040000 k( 101) = ( 0.2826087 0.5000000 0.5000000), wk = 0.0040000 k( 102) = ( 0.3043478 0.5000000 0.5000000), wk = 0.0040000 k( 103) = ( 0.3260870 0.5000000 0.5000000), wk = 0.0040000 k( 104) = ( 0.3478261 0.5000000 0.5000000), wk = 0.0040000 k( 105) = ( 0.3695652 0.5000000 0.5000000), wk = 0.0040000 k( 106) = ( 0.3913044 0.5000000 0.5000000), wk = 0.0040000 k( 107) = ( 0.4130435 0.5000000 0.5000000), wk = 0.0040000 k( 108) = ( 0.4347826 0.5000000 0.5000000), wk = 0.0040000 k( 109) = ( 0.4565217 0.5000000 0.5000000), wk = 0.0040000 k( 110) = ( 0.4782609 0.5000000 0.5000000), wk = 0.0040000 k( 111) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040000 k( 112) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040000 k( 113) = ( 0.5000000 0.5000069 0.4782865), wk = 0.0040000 k( 114) = ( 0.5000000 0.5000139 0.4565729), wk = 0.0040000 k( 115) = ( 0.5000000 0.5000208 0.4348594), wk = 0.0040000 k( 116) = ( 0.5000000 0.5000277 0.4131458), wk = 0.0040000 k( 117) = ( 0.5000000 0.5000347 0.3914323), wk = 0.0040000 k( 118) = ( 0.5000000 0.5000416 0.3697188), wk = 0.0040000 k( 119) = ( 0.5000000 0.5000486 0.3480052), wk = 0.0040000 k( 120) = ( 0.5000000 0.5000555 0.3262917), wk = 0.0040000 k( 121) = ( 0.5000000 0.5000624 0.3045781), wk = 0.0040000 k( 122) = ( 0.5000000 0.5000694 0.2828646), wk = 0.0040000 k( 123) = ( 0.5000000 0.5000763 0.2611511), wk = 0.0040000 k( 124) = ( 0.5000000 0.5000832 0.2394375), wk = 0.0040000 k( 125) = ( 0.5000000 0.5000902 0.2177240), wk = 0.0040000 k( 126) = ( 0.5000000 0.5000971 0.1960105), wk = 0.0040000 k( 127) = ( 0.5000000 0.5001041 0.1742969), wk = 0.0040000 k( 128) = ( 0.5000000 0.5001110 0.1525834), wk = 0.0040000 k( 129) = ( 0.5000000 0.5001179 0.1308698), wk = 0.0040000 k( 130) = ( 0.5000000 0.5001249 0.1091563), wk = 0.0040000 k( 131) = ( 0.5000000 0.5001318 0.0874428), wk = 0.0040000 k( 132) = ( 0.5000000 0.5001387 0.0657292), wk = 0.0040000 k( 133) = ( 0.5000000 0.5001457 0.0440157), wk = 0.0040000 k( 134) = ( 0.5000000 0.5001526 0.0223021), wk = 0.0040000 k( 135) = ( 0.5000000 0.5001596 0.0005886), wk = 0.0040000 k( 136) = ( 0.5000000 0.5001596 0.0005886), wk = 0.0040000 k( 137) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040000 k( 138) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0040000 k( 139) = ( 0.4782609 0.5000000 0.0000000), wk = 0.0040000 k( 140) = ( 0.4565217 0.5000000 0.0000000), wk = 0.0040000 k( 141) = ( 0.4347826 0.5000000 0.0000000), wk = 0.0040000 k( 142) = ( 0.4130435 0.5000000 0.0000000), wk = 0.0040000 k( 143) = ( 0.3913044 0.5000000 0.0000000), wk = 0.0040000 k( 144) = ( 0.3695652 0.5000000 0.0000000), wk = 0.0040000 k( 145) = ( 0.3478261 0.5000000 0.0000000), wk = 0.0040000 k( 146) = ( 0.3260870 0.5000000 0.0000000), wk = 0.0040000 k( 147) = ( 0.3043478 0.5000000 0.0000000), wk = 0.0040000 k( 148) = ( 0.2826087 0.5000000 0.0000000), wk = 0.0040000 k( 149) = ( 0.2608696 0.5000000 0.0000000), wk = 0.0040000 k( 150) = ( 0.2391304 0.5000000 0.0000000), wk = 0.0040000 k( 151) = ( 0.2173913 0.5000000 -0.0000000), wk = 0.0040000 k( 152) = ( 0.1956522 0.5000000 -0.0000000), wk = 0.0040000 k( 153) = ( 0.1739130 0.5000000 -0.0000000), wk = 0.0040000 k( 154) = ( 0.1521739 0.5000000 -0.0000000), wk = 0.0040000 k( 155) = ( 0.1304348 0.5000000 -0.0000000), wk = 0.0040000 k( 156) = ( 0.1086957 0.5000000 -0.0000000), wk = 0.0040000 k( 157) = ( 0.0869565 0.5000000 -0.0000000), wk = 0.0040000 k( 158) = ( 0.0652174 0.5000000 -0.0000000), wk = 0.0040000 k( 159) = ( 0.0434783 0.5000000 -0.0000000), wk = 0.0040000 k( 160) = ( 0.0217391 0.5000000 -0.0000000), wk = 0.0040000 k( 161) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0040000 k( 162) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0040000 k( 163) = ( 0.0000000 0.5001596 0.0005886), wk = 0.0040000 k( 164) = ( 0.5000000 0.4998404 0.9994114), wk = 0.0040000 k( 165) = ( 0.5000000 0.4866868 0.9862690), wk = 0.0040000 k( 166) = ( 0.5000000 0.4735331 0.9731266), wk = 0.0040000 k( 167) = ( 0.5000000 0.4603794 0.9599842), wk = 0.0040000 k( 168) = ( 0.5000000 0.4472257 0.9468418), wk = 0.0040000 k( 169) = ( 0.5000000 0.4340720 0.9336994), wk = 0.0040000 k( 170) = ( 0.5000000 0.4209183 0.9205570), wk = 0.0040000 k( 171) = ( 0.5000000 0.4077646 0.9074145), wk = 0.0040000 k( 172) = ( 0.5000000 0.3946109 0.8942721), wk = 0.0040000 k( 173) = ( 0.5000000 0.3814572 0.8811297), wk = 0.0040000 k( 174) = ( 0.5000000 0.3683035 0.8679873), wk = 0.0040000 k( 175) = ( 0.5000000 0.3551498 0.8548449), wk = 0.0040000 k( 176) = ( 0.5000000 0.3419961 0.8417025), wk = 0.0040000 k( 177) = ( 0.5000000 0.3288424 0.8285601), wk = 0.0040000 k( 178) = ( 0.5000000 0.3156887 0.8154177), wk = 0.0040000 k( 179) = ( 0.5000000 0.3025350 0.8022753), wk = 0.0040000 k( 180) = ( 0.5000000 0.2893813 0.7891329), wk = 0.0040000 k( 181) = ( 0.5000000 0.2762276 0.7759905), wk = 0.0040000 k( 182) = ( 0.5000000 0.2630739 0.7628481), wk = 0.0040000 k( 183) = ( 0.5000000 0.2499202 0.7497057), wk = 0.0040000 k( 184) = ( 0.5000000 0.2367665 0.7365633), wk = 0.0040000 k( 185) = ( 0.5000000 0.2236128 0.7234209), wk = 0.0040000 k( 186) = ( 0.5000000 0.2104591 0.7102785), wk = 0.0040000 k( 187) = ( 0.5000000 0.1973054 0.6971361), wk = 0.0040000 k( 188) = ( 0.5000000 0.1841517 0.6839937), wk = 0.0040000 k( 189) = ( 0.5000000 0.1709980 0.6708513), wk = 0.0040000 k( 190) = ( 0.5000000 0.1578443 0.6577089), wk = 0.0040000 k( 191) = ( 0.5000000 0.1446907 0.6445664), wk = 0.0040000 k( 192) = ( 0.5000000 0.1315370 0.6314240), wk = 0.0040000 k( 193) = ( 0.5000000 0.1183833 0.6182816), wk = 0.0040000 k( 194) = ( 0.5000000 0.1052296 0.6051392), wk = 0.0040000 k( 195) = ( 0.5000000 0.0920759 0.5919968), wk = 0.0040000 k( 196) = ( 0.5000000 0.0789222 0.5788544), wk = 0.0040000 k( 197) = ( 0.5000000 0.0657685 0.5657120), wk = 0.0040000 k( 198) = ( 0.5000000 0.0526148 0.5525696), wk = 0.0040000 k( 199) = ( 0.5000000 0.0394611 0.5394272), wk = 0.0040000 k( 200) = ( 0.5000000 0.0263074 0.5262848), wk = 0.0040000 k( 201) = ( 0.5000000 0.0131537 0.5131424), wk = 0.0040000 k( 202) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040000 k( 203) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040000 k( 204) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0040000 k( 205) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0040000 k( 206) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0040000 k( 207) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0040000 k( 208) = ( 0.5000000 0.0000000 0.3913043), wk = 0.0040000 k( 209) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0040000 k( 210) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0040000 k( 211) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0040000 k( 212) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0040000 k( 213) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0040000 k( 214) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0040000 k( 215) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0040000 k( 216) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0040000 k( 217) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0040000 k( 218) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0040000 k( 219) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0040000 k( 220) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0040000 k( 221) = ( 0.5000000 0.0000000 0.1086956), wk = 0.0040000 k( 222) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0040000 k( 223) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0040000 k( 224) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0040000 k( 225) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0040000 k( 226) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040000 k( 227) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040000 k( 228) = ( 0.0217391 -0.0000000 0.5000000), wk = 0.0040000 k( 229) = ( 0.0434783 -0.0000000 0.5000000), wk = 0.0040000 k( 230) = ( 0.0652174 -0.0000000 0.5000000), wk = 0.0040000 k( 231) = ( 0.0869565 -0.0000000 0.5000000), wk = 0.0040000 k( 232) = ( 0.1086957 -0.0000000 0.5000000), wk = 0.0040000 k( 233) = ( 0.1304348 -0.0000000 0.5000000), wk = 0.0040000 k( 234) = ( 0.1521739 0.0000000 0.5000000), wk = 0.0040000 k( 235) = ( 0.1739130 -0.0000000 0.5000000), wk = 0.0040000 k( 236) = ( 0.1956522 -0.0000000 0.5000000), wk = 0.0040000 k( 237) = ( 0.2173913 -0.0000000 0.5000000), wk = 0.0040000 k( 238) = ( 0.2391304 -0.0000000 0.5000000), wk = 0.0040000 k( 239) = ( 0.2608696 -0.0000000 0.5000000), wk = 0.0040000 k( 240) = ( 0.2826087 -0.0000000 0.5000000), wk = 0.0040000 k( 241) = ( 0.3043478 -0.0000000 0.5000000), wk = 0.0040000 k( 242) = ( 0.3260870 -0.0000000 0.5000000), wk = 0.0040000 k( 243) = ( 0.3478261 -0.0000000 0.5000000), wk = 0.0040000 k( 244) = ( 0.3695652 -0.0000000 0.5000000), wk = 0.0040000 k( 245) = ( 0.3913044 -0.0000000 0.5000000), wk = 0.0040000 k( 246) = ( 0.4130435 -0.0000000 0.5000000), wk = 0.0040000 k( 247) = ( 0.4347826 -0.0000000 0.5000000), wk = 0.0040000 k( 248) = ( 0.4565217 -0.0000000 0.5000000), wk = 0.0040000 k( 249) = ( 0.4782609 -0.0000000 0.5000000), wk = 0.0040000 k( 250) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0040000 Dense grid: 132249 G-vectors FFT dimensions: ( 75, 45, 90) Smooth grid: 55703 G-vectors FFT dimensions: ( 60, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 412, 62) NL pseudopotentials 0.47 Mb ( 206, 148) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.03 Mb ( 3676) G-vector shells 0.03 Mb ( 3487) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 412, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.28 Mb ( 148, 2, 62) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./ZnxH3Cx2.save/charge-density.dat Starting wfc are 92 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.7 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 6.2 secs Computing kpt #: 6 total cpu time spent up to now is 7.0 secs Computing kpt #: 7 total cpu time spent up to now is 7.8 secs Computing kpt #: 8 total cpu time spent up to now is 8.6 secs Computing kpt #: 9 total cpu time spent up to now is 9.3 secs Computing kpt #: 10 total cpu time spent up to now is 10.1 secs Computing kpt #: 11 total cpu time spent up to now is 10.9 secs Computing kpt #: 12 total cpu time spent up to now is 11.7 secs Computing kpt #: 13 total cpu time spent up to now is 12.5 secs Computing kpt #: 14 total cpu time spent up to now is 13.3 secs Computing kpt #: 15 total cpu time spent up to now is 14.0 secs Computing kpt #: 16 total cpu time spent up to now is 14.8 secs Computing kpt #: 17 total cpu time spent up to now is 15.5 secs Computing kpt #: 18 total cpu time spent up to now is 16.3 secs Computing kpt #: 19 total cpu time spent up to now is 17.0 secs Computing kpt #: 20 total cpu time spent up to now is 17.7 secs Computing kpt #: 21 total cpu time spent up to now is 18.4 secs Computing kpt #: 22 total cpu time spent up to now is 19.3 secs Computing kpt #: 23 total cpu time spent up to now is 20.3 secs Computing kpt #: 24 total cpu time spent up to now is 21.0 secs Computing kpt #: 25 total cpu time spent up to now is 21.7 secs Computing kpt #: 26 total cpu time spent up to now is 22.4 secs Computing kpt #: 27 total cpu time spent up to now is 23.0 secs Computing kpt #: 28 total cpu time spent up to now is 23.7 secs Computing kpt #: 29 total cpu time spent up to now is 24.4 secs Computing kpt #: 30 total cpu time spent up to now is 25.1 secs Computing kpt #: 31 total cpu time spent up to now is 25.7 secs Computing kpt #: 32 total cpu time spent up to now is 26.4 secs Computing kpt #: 33 total cpu time spent up to now is 27.1 secs Computing kpt #: 34 total cpu time spent up to now is 27.8 secs Computing kpt #: 35 total cpu time spent up to now is 28.5 secs Computing kpt #: 36 total cpu time spent up to now is 29.2 secs Computing kpt #: 37 total cpu time spent up to now is 29.9 secs Computing kpt #: 38 total cpu time spent up to now is 30.5 secs Computing kpt #: 39 total cpu time spent up to now is 31.2 secs Computing kpt #: 40 total cpu time spent up to now is 31.9 secs Computing kpt #: 41 total cpu time spent up to now is 32.7 secs Computing kpt #: 42 total cpu time spent up to now is 33.5 secs Computing kpt #: 43 total cpu time spent up to now is 34.3 secs Computing kpt #: 44 total cpu time spent up to now is 35.1 secs Computing kpt #: 45 total cpu time spent up to now is 35.9 secs Computing kpt #: 46 total cpu time spent up to now is 36.7 secs Computing kpt #: 47 total cpu time spent up to now is 37.5 secs Computing kpt #: 48 total cpu time spent up to now is 38.3 secs Computing kpt #: 49 total cpu time spent up to now is 39.1 secs Computing kpt #: 50 total cpu time spent up to now is 39.9 secs Computing kpt #: 51 total cpu time spent up to now is 40.6 secs Computing kpt #: 52 total cpu time spent up to now is 41.4 secs Computing kpt #: 53 total cpu time spent up to now is 42.1 secs Computing kpt #: 54 total cpu time spent up to now is 42.8 secs Computing kpt #: 55 total cpu time spent up to now is 43.5 secs Computing kpt #: 56 total cpu time spent up to now is 44.2 secs Computing kpt #: 57 total cpu time spent up to now is 44.8 secs Computing kpt #: 58 total cpu time spent up to now is 45.5 secs Computing kpt #: 59 total cpu time spent up to now is 46.2 secs Computing kpt #: 60 total cpu time spent up to now is 46.9 secs Computing kpt #: 61 total cpu time spent up to now is 47.5 secs Computing kpt #: 62 total cpu time spent up to now is 48.2 secs Computing kpt #: 63 total cpu time spent up to now is 48.9 secs Computing kpt #: 64 total cpu time spent up to now is 49.5 secs Computing kpt #: 65 total cpu time spent up to now is 50.2 secs Computing kpt #: 66 total cpu time spent up to now is 50.8 secs Computing kpt #: 67 total cpu time spent up to now is 51.5 secs Computing kpt #: 68 total cpu time spent up to now is 52.1 secs Computing kpt #: 69 total cpu time spent up to now is 52.8 secs Computing kpt #: 70 total cpu time spent up to now is 53.5 secs Computing kpt #: 71 total cpu time spent up to now is 54.1 secs Computing kpt #: 72 total cpu time spent up to now is 54.8 secs Computing kpt #: 73 total cpu time spent up to now is 55.5 secs Computing kpt #: 74 total cpu time spent up to now is 56.1 secs Computing kpt #: 75 total cpu time spent up to now is 56.8 secs Computing kpt #: 76 total cpu time spent up to now is 57.5 secs Computing kpt #: 77 total cpu time spent up to now is 58.2 secs Computing kpt #: 78 total cpu time spent up to now is 58.9 secs Computing kpt #: 79 total cpu time spent up to now is 59.5 secs Computing kpt #: 80 total cpu time spent up to now is 60.2 secs Computing kpt #: 81 total cpu time spent up to now is 60.9 secs Computing kpt #: 82 total cpu time spent up to now is 61.6 secs Computing kpt #: 83 total cpu time spent up to now is 62.3 secs Computing kpt #: 84 total cpu time spent up to now is 63.1 secs Computing kpt #: 85 total cpu time spent up to now is 63.9 secs Computing kpt #: 86 total cpu time spent up to now is 64.7 secs Computing kpt #: 87 total cpu time spent up to now is 65.3 secs Computing kpt #: 88 total cpu time spent up to now is 66.0 secs Computing kpt #: 89 total cpu time spent up to now is 66.8 secs Computing kpt #: 90 total cpu time spent up to now is 67.7 secs Computing kpt #: 91 total cpu time spent up to now is 68.5 secs Computing kpt #: 92 total cpu time spent up to now is 69.3 secs Computing kpt #: 93 total cpu time spent up to now is 70.1 secs Computing kpt #: 94 total cpu time spent up to now is 70.9 secs Computing kpt #: 95 total cpu time spent up to now is 71.8 secs Computing kpt #: 96 total cpu time spent up to now is 72.6 secs Computing kpt #: 97 total cpu time spent up to now is 73.4 secs Computing kpt #: 98 total cpu time spent up to now is 74.2 secs Computing kpt #: 99 total cpu time spent up to now is 75.0 secs Computing kpt #: 100 total cpu time spent up to now is 75.9 secs Computing kpt #: 101 total cpu time spent up to now is 76.7 secs Computing kpt #: 102 total cpu time spent up to now is 77.5 secs Computing kpt #: 103 total cpu time spent up to now is 78.3 secs Computing kpt #: 104 total cpu time spent up to now is 79.1 secs Computing kpt #: 105 total cpu time spent up to now is 79.9 secs Computing kpt #: 106 total cpu time spent up to now is 80.7 secs Computing kpt #: 107 total cpu time spent up to now is 81.5 secs Computing kpt #: 108 total cpu time spent up to now is 82.3 secs Computing kpt #: 109 total cpu time spent up to now is 83.1 secs Computing kpt #: 110 total cpu time spent up to now is 84.0 secs Computing kpt #: 111 total cpu time spent up to now is 84.8 secs Computing kpt #: 112 total cpu time spent up to now is 85.6 secs Computing kpt #: 113 total cpu time spent up to now is 86.4 secs Computing kpt #: 114 total cpu time spent up to now is 87.2 secs Computing kpt #: 115 total cpu time spent up to now is 88.1 secs Computing kpt #: 116 total cpu time spent up to now is 88.9 secs Computing kpt #: 117 total cpu time spent up to now is 89.7 secs Computing kpt #: 118 total cpu time spent up to now is 90.5 secs Computing kpt #: 119 total cpu time spent up to now is 91.4 secs Computing kpt #: 120 total cpu time spent up to now is 92.0 secs Computing kpt #: 121 total cpu time spent up to now is 92.8 secs Computing kpt #: 122 total cpu time spent up to now is 93.7 secs Computing kpt #: 123 total cpu time spent up to now is 94.5 secs Computing kpt #: 124 total cpu time spent up to now is 95.3 secs Computing kpt #: 125 total cpu time spent up to now is 96.2 secs Computing kpt #: 126 total cpu time spent up to now is 97.0 secs Computing kpt #: 127 total cpu time spent up to now is 97.8 secs Computing kpt #: 128 total cpu time spent up to now is 98.6 secs Computing kpt #: 129 total cpu time spent up to now is 99.5 secs Computing kpt #: 130 total cpu time spent up to now is 100.3 secs Computing kpt #: 131 total cpu time spent up to now is 101.1 secs Computing kpt #: 132 total cpu time spent up to now is 101.9 secs Computing kpt #: 133 total cpu time spent up to now is 102.8 secs Computing kpt #: 134 total cpu time spent up to now is 103.5 secs Computing kpt #: 135 total cpu time spent up to now is 104.1 secs Computing kpt #: 136 total cpu time spent up to now is 104.8 secs Computing kpt #: 137 total cpu time spent up to now is 105.5 secs Computing kpt #: 138 total cpu time spent up to now is 106.2 secs Computing kpt #: 139 total cpu time spent up to now is 106.9 secs Computing kpt #: 140 total cpu time spent up to now is 107.7 secs Computing kpt #: 141 total cpu time spent up to now is 108.5 secs Computing kpt #: 142 total cpu time spent up to now is 109.2 secs Computing kpt #: 143 total cpu time spent up to now is 109.9 secs Computing kpt #: 144 total cpu time spent up to now is 110.6 secs Computing kpt #: 145 total cpu time spent up to now is 111.3 secs Computing kpt #: 146 total cpu time spent up to now is 112.0 secs Computing kpt #: 147 total cpu time spent up to now is 112.7 secs Computing kpt #: 148 total cpu time spent up to now is 113.4 secs Computing kpt #: 149 total cpu time spent up to now is 114.1 secs Computing kpt #: 150 total cpu time spent up to now is 114.7 secs Computing kpt #: 151 total cpu time spent up to now is 115.4 secs Computing kpt #: 152 total cpu time spent up to now is 116.1 secs Computing kpt #: 153 total cpu time spent up to now is 116.7 secs Computing kpt #: 154 total cpu time spent up to now is 117.4 secs Computing kpt #: 155 total cpu time spent up to now is 118.1 secs Computing kpt #: 156 total cpu time spent up to now is 118.7 secs Computing kpt #: 157 total cpu time spent up to now is 119.4 secs Computing kpt #: 158 total cpu time spent up to now is 120.0 secs Computing kpt #: 159 total cpu time spent up to now is 120.7 secs Computing kpt #: 160 total cpu time spent up to now is 121.3 secs Computing kpt #: 161 total cpu time spent up to now is 122.0 secs Computing kpt #: 162 total cpu time spent up to now is 122.6 secs Computing kpt #: 163 total cpu time spent up to now is 123.3 secs Computing kpt #: 164 total cpu time spent up to now is 124.0 secs Computing kpt #: 165 total cpu time spent up to now is 124.8 secs Computing kpt #: 166 total cpu time spent up to now is 125.6 secs Computing kpt #: 167 total cpu time spent up to now is 126.4 secs Computing kpt #: 168 total cpu time spent up to now is 127.3 secs Computing kpt #: 169 total cpu time spent up to now is 128.1 secs Computing kpt #: 170 total cpu time spent up to now is 128.9 secs Computing kpt #: 171 total cpu time spent up to now is 129.8 secs Computing kpt #: 172 total cpu time spent up to now is 130.6 secs Computing kpt #: 173 total cpu time spent up to now is 131.4 secs Computing kpt #: 174 total cpu time spent up to now is 132.2 secs Computing kpt #: 175 total cpu time spent up to now is 133.0 secs Computing kpt #: 176 total cpu time spent up to now is 133.8 secs Computing kpt #: 177 total cpu time spent up to now is 134.6 secs Computing kpt #: 178 total cpu time spent up to now is 135.4 secs Computing kpt #: 179 total cpu time spent up to now is 136.2 secs Computing kpt #: 180 total cpu time spent up to now is 137.0 secs Computing kpt #: 181 total cpu time spent up to now is 137.8 secs Computing kpt #: 182 total cpu time spent up to now is 138.6 secs Computing kpt #: 183 total cpu time spent up to now is 139.5 secs Computing kpt #: 184 total cpu time spent up to now is 140.3 secs Computing kpt #: 185 total cpu time spent up to now is 141.1 secs Computing kpt #: 186 total cpu time spent up to now is 141.9 secs Computing kpt #: 187 total cpu time spent up to now is 142.7 secs Computing kpt #: 188 total cpu time spent up to now is 143.5 secs Computing kpt #: 189 total cpu time spent up to now is 144.3 secs Computing kpt #: 190 total cpu time spent up to now is 145.1 secs Computing kpt #: 191 total cpu time spent up to now is 145.9 secs Computing kpt #: 192 total cpu time spent up to now is 146.7 secs Computing kpt #: 193 total cpu time spent up to now is 147.5 secs Computing kpt #: 194 total cpu time spent up to now is 148.3 secs Computing kpt #: 195 total cpu time spent up to now is 149.1 secs Computing kpt #: 196 total cpu time spent up to now is 149.9 secs Computing kpt #: 197 total cpu time spent up to now is 150.8 secs Computing kpt #: 198 total cpu time spent up to now is 151.6 secs Computing kpt #: 199 total cpu time spent up to now is 152.4 secs Computing kpt #: 200 total cpu time spent up to now is 153.2 secs Computing kpt #: 201 total cpu time spent up to now is 154.0 secs Computing kpt #: 202 total cpu time spent up to now is 154.8 secs Computing kpt #: 203 total cpu time spent up to now is 155.6 secs Computing kpt #: 204 total cpu time spent up to now is 156.4 secs Computing kpt #: 205 total cpu time spent up to now is 157.2 secs Computing kpt #: 206 total cpu time spent up to now is 158.0 secs Computing kpt #: 207 total cpu time spent up to now is 158.8 secs Computing kpt #: 208 total cpu time spent up to now is 159.5 secs Computing kpt #: 209 total cpu time spent up to now is 160.3 secs Computing kpt #: 210 total cpu time spent up to now is 161.1 secs Computing kpt #: 211 total cpu time spent up to now is 161.9 secs Computing kpt #: 212 total cpu time spent up to now is 162.7 secs Computing kpt #: 213 total cpu time spent up to now is 163.4 secs Computing kpt #: 214 total cpu time spent up to now is 164.2 secs Computing kpt #: 215 total cpu time spent up to now is 165.0 secs Computing kpt #: 216 total cpu time spent up to now is 165.8 secs Computing kpt #: 217 total cpu time spent up to now is 166.6 secs Computing kpt #: 218 total cpu time spent up to now is 167.4 secs Computing kpt #: 219 total cpu time spent up to now is 168.2 secs Computing kpt #: 220 total cpu time spent up to now is 169.0 secs Computing kpt #: 221 total cpu time spent up to now is 169.8 secs Computing kpt #: 222 total cpu time spent up to now is 170.6 secs Computing kpt #: 223 total cpu time spent up to now is 171.4 secs Computing kpt #: 224 total cpu time spent up to now is 172.2 secs Computing kpt #: 225 total cpu time spent up to now is 173.0 secs Computing kpt #: 226 total cpu time spent up to now is 173.8 secs Computing kpt #: 227 total cpu time spent up to now is 174.6 secs Computing kpt #: 228 total cpu time spent up to now is 175.4 secs Computing kpt #: 229 total cpu time spent up to now is 176.2 secs Computing kpt #: 230 total cpu time spent up to now is 177.0 secs Computing kpt #: 231 total cpu time spent up to now is 177.8 secs Computing kpt #: 232 total cpu time spent up to now is 178.6 secs Computing kpt #: 233 total cpu time spent up to now is 179.4 secs Computing kpt #: 234 total cpu time spent up to now is 180.2 secs Computing kpt #: 235 total cpu time spent up to now is 181.0 secs Computing kpt #: 236 total cpu time spent up to now is 181.8 secs Computing kpt #: 237 total cpu time spent up to now is 182.6 secs Computing kpt #: 238 total cpu time spent up to now is 183.4 secs Computing kpt #: 239 total cpu time spent up to now is 184.2 secs Computing kpt #: 240 total cpu time spent up to now is 185.0 secs Computing kpt #: 241 total cpu time spent up to now is 185.9 secs Computing kpt #: 242 total cpu time spent up to now is 186.7 secs Computing kpt #: 243 total cpu time spent up to now is 187.5 secs Computing kpt #: 244 total cpu time spent up to now is 188.3 secs Computing kpt #: 245 total cpu time spent up to now is 189.1 secs Computing kpt #: 246 total cpu time spent up to now is 189.9 secs Computing kpt #: 247 total cpu time spent up to now is 190.7 secs Computing kpt #: 248 total cpu time spent up to now is 191.5 secs Computing kpt #: 249 total cpu time spent up to now is 192.3 secs Computing kpt #: 250 total cpu time spent up to now is 193.1 secs ethr = 1.92E-08, avg # of iterations = 21.9 total cpu time spent up to now is 193.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6945 PWs) bands (ev): -12.6166 -12.6166 -12.1532 -12.1532 -12.1478 -12.1478 -12.1466 -12.1466 -6.1715 -6.1715 -5.9901 -5.9901 -5.9707 -5.9707 -5.8222 -5.8222 -5.7853 -5.7853 -5.7312 -5.7312 -5.5586 -5.5586 -5.5366 -5.5366 -5.3233 -5.3233 -5.3200 -5.3200 -4.8263 -4.8263 -4.8246 -4.8246 -4.7798 -4.7798 -4.5030 -4.5030 -4.4507 -4.4507 -4.0856 -4.0856 -4.0327 -4.0327 -3.9523 -3.9523 -3.3846 -3.3846 -1.9471 -1.9471 -0.9739 -0.9739 -0.9444 -0.9444 3.8398 3.8398 4.5632 4.5632 4.6711 4.6711 6.1264 6.1264 6.6010 6.6010 k = 0.0000 0.0000 0.0217 ( 6958 PWs) bands (ev): -12.6162 -12.6162 -12.1586 -12.1586 -12.1478 -12.1478 -12.1418 -12.1418 -6.1711 -6.1711 -5.9902 -5.9902 -5.9706 -5.9706 -5.8221 -5.8221 -5.7854 -5.7854 -5.7313 -5.7313 -5.5587 -5.5587 -5.5367 -5.5367 -5.3233 -5.3233 -5.3201 -5.3201 -4.8266 -4.8266 -4.8250 -4.8250 -4.7793 -4.7793 -4.5019 -4.5019 -4.4511 -4.4511 -4.0856 -4.0856 -4.0329 -4.0329 -3.9527 -3.9527 -3.3837 -3.3837 -1.9507 -1.9507 -0.9719 -0.9719 -0.9438 -0.9438 3.8397 3.8397 4.5628 4.5628 4.6743 4.6743 6.1283 6.1283 6.6016 6.6016 k = 0.0000 0.0000 0.0434 ( 6962 PWs) bands (ev): -12.6150 -12.6150 -12.1669 -12.1669 -12.1474 -12.1474 -12.1353 -12.1353 -6.1700 -6.1700 -5.9903 -5.9903 -5.9702 -5.9702 -5.8219 -5.8219 -5.7859 -5.7859 -5.7316 -5.7316 -5.5589 -5.5589 -5.5371 -5.5371 -5.3235 -5.3235 -5.3203 -5.3203 -4.8273 -4.8273 -4.8261 -4.8261 -4.7780 -4.7780 -4.4989 -4.4989 -4.4521 -4.4521 -4.0855 -4.0855 -4.0332 -4.0332 -3.9540 -3.9540 -3.3807 -3.3807 -1.9613 -1.9613 -0.9662 -0.9662 -0.9419 -0.9419 3.8395 3.8395 4.5614 4.5614 4.6838 4.6838 6.1342 6.1342 6.6036 6.6036 k = 0.0000 0.0000 0.0651 ( 6966 PWs) bands (ev): -12.6130 -12.6130 -12.1759 -12.1759 -12.1469 -12.1469 -12.1292 -12.1292 -6.1680 -6.1680 -5.9906 -5.9906 -5.9696 -5.9696 -5.8215 -5.8215 -5.7866 -5.7866 -5.7320 -5.7320 -5.5591 -5.5591 -5.5376 -5.5376 -5.3237 -5.3237 -5.3205 -5.3205 -4.8286 -4.8286 -4.8277 -4.8277 -4.7758 -4.7758 -4.4938 -4.4938 -4.4539 -4.4539 -4.0853 -4.0853 -4.0337 -4.0337 -3.9560 -3.9560 -3.3758 -3.3758 -1.9786 -1.9786 -0.9573 -0.9573 -0.9387 -0.9387 3.8393 3.8393 4.5592 4.5592 4.6995 4.6995 6.1439 6.1439 6.6068 6.6068 k = 0.0000 0.0000 0.0868 ( 6974 PWs) bands (ev): -12.6102 -12.6102 -12.1855 -12.1855 -12.1461 -12.1461 -12.1236 -12.1236 -6.1653 -6.1653 -5.9911 -5.9911 -5.9687 -5.9687 -5.8209 -5.8209 -5.7876 -5.7876 -5.7326 -5.7326 -5.5595 -5.5595 -5.5383 -5.5383 -5.3241 -5.3241 -5.3209 -5.3209 -4.8309 -4.8309 -4.8294 -4.8294 -4.7728 -4.7728 -4.4869 -4.4869 -4.4564 -4.4564 -4.0850 -4.0850 -4.0345 -4.0345 -3.9588 -3.9588 -3.3689 -3.3689 -2.0021 -2.0021 -0.9462 -0.9462 -0.9337 -0.9337 3.8393 3.8393 4.5558 4.5558 4.7212 4.7212 6.1573 6.1573 6.6113 6.6113 k = 0.0000 0.0000 0.1085 ( 6972 PWs) bands (ev): -12.6067 -12.6067 -12.1957 -12.1957 -12.1451 -12.1451 -12.1185 -12.1185 -6.1619 -6.1619 -5.9918 -5.9918 -5.9675 -5.9675 -5.8202 -5.8202 -5.7889 -5.7889 -5.7333 -5.7333 -5.5599 -5.5599 -5.5392 -5.5392 -5.3245 -5.3245 -5.3214 -5.3214 -4.8338 -4.8338 -4.8313 -4.8313 -4.7688 -4.7688 -4.4783 -4.4783 -4.4595 -4.4595 -4.0846 -4.0846 -4.0354 -4.0354 -3.9624 -3.9624 -3.3599 -3.3599 -2.0309 -2.0309 -0.9357 -0.9357 -0.9247 -0.9247 3.8400 3.8400 4.5512 4.5512 4.7486 4.7486 6.1744 6.1744 6.6166 6.6166 k = 0.0000 0.0000 0.1302 ( 6982 PWs) bands (ev): -12.6024 -12.6024 -12.2064 -12.2064 -12.1439 -12.1439 -12.1140 -12.1140 -6.1578 -6.1578 -5.9927 -5.9927 -5.9659 -5.9659 -5.8194 -5.8194 -5.7904 -5.7904 -5.7342 -5.7342 -5.5604 -5.5604 -5.5402 -5.5402 -5.3250 -5.3250 -5.3220 -5.3220 -4.8372 -4.8372 -4.8335 -4.8335 -4.7641 -4.7641 -4.4684 -4.4684 -4.4629 -4.4629 -4.0841 -4.0841 -4.0367 -4.0367 -3.9668 -3.9668 -3.3490 -3.3490 -2.0645 -2.0645 -0.9278 -0.9278 -0.9105 -0.9105 3.8416 3.8416 4.5453 4.5453 4.7813 4.7813 6.1950 6.1950 6.6163 6.6163 k = 0.0000 0.0000 0.1519 ( 6988 PWs) bands (ev): -12.5973 -12.5973 -12.2176 -12.2176 -12.1426 -12.1426 -12.1101 -12.1101 -6.1530 -6.1530 -5.9938 -5.9938 -5.9639 -5.9639 -5.8186 -5.8186 -5.7922 -5.7922 -5.7353 -5.7353 -5.5610 -5.5610 -5.5415 -5.5415 -5.3255 -5.3255 -5.3226 -5.3226 -4.8409 -4.8409 -4.8360 -4.8360 -4.7586 -4.7586 -4.4680 -4.4680 -4.4561 -4.4561 -4.0836 -4.0836 -4.0382 -4.0382 -3.9718 -3.9718 -3.3361 -3.3361 -2.1020 -2.1020 -0.9203 -0.9203 -0.8939 -0.8939 3.8445 3.8445 4.5380 4.5380 4.8190 4.8190 6.2188 6.2188 6.6088 6.6088 k = 0.0000 0.0000 0.1736 ( 6984 PWs) bands (ev): -12.5915 -12.5915 -12.2292 -12.2292 -12.1410 -12.1410 -12.1066 -12.1066 -6.1477 -6.1477 -5.9952 -5.9952 -5.9615 -5.9615 -5.8177 -5.8177 -5.7941 -5.7941 -5.7365 -5.7365 -5.5617 -5.5617 -5.5428 -5.5428 -5.3261 -5.3261 -5.3232 -5.3232 -4.8448 -4.8448 -4.8387 -4.8387 -4.7523 -4.7523 -4.4730 -4.4730 -4.4433 -4.4433 -4.0831 -4.0831 -4.0399 -4.0399 -3.9775 -3.9775 -3.3212 -3.3212 -2.1429 -2.1429 -0.9125 -0.9125 -0.8766 -0.8766 3.8489 3.8489 4.5291 4.5291 4.8612 4.8612 6.2458 6.2458 6.5976 6.5976 k = 0.0000 0.0000 0.1953 ( 6972 PWs) bands (ev): -12.5850 -12.5850 -12.2413 -12.2413 -12.1392 -12.1392 -12.1037 -12.1037 -6.1419 -6.1419 -5.9968 -5.9968 -5.9586 -5.9586 -5.8171 -5.8171 -5.7959 -5.7959 -5.7379 -5.7379 -5.5623 -5.5623 -5.5442 -5.5442 -5.3268 -5.3268 -5.3239 -5.3239 -4.8487 -4.8487 -4.8417 -4.8417 -4.7452 -4.7452 -4.4786 -4.4786 -4.4294 -4.4294 -4.0825 -4.0825 -4.0420 -4.0420 -3.9838 -3.9838 -3.3043 -3.3043 -2.1865 -2.1865 -0.9040 -0.9040 -0.8593 -0.8593 3.8552 3.8552 4.5184 4.5184 4.9077 4.9077 6.2757 6.2757 6.5821 6.5821 k = 0.0000 0.0000 0.2169 ( 6976 PWs) bands (ev): -12.5778 -12.5778 -12.2538 -12.2538 -12.1373 -12.1373 -12.1013 -12.1013 -6.1357 -6.1357 -5.9987 -5.9987 -5.9554 -5.9554 -5.8168 -5.8168 -5.7976 -5.7976 -5.7395 -5.7395 -5.5630 -5.5630 -5.5458 -5.5458 -5.3274 -5.3274 -5.3246 -5.3246 -4.8526 -4.8526 -4.8448 -4.8448 -4.7376 -4.7376 -4.4848 -4.4848 -4.4144 -4.4144 -4.0819 -4.0819 -4.0445 -4.0445 -3.9906 -3.9906 -3.2853 -3.2853 -2.2322 -2.2322 -0.8948 -0.8948 -0.8426 -0.8426 3.8636 3.8636 4.5059 4.5059 4.9580 4.9580 6.3081 6.3081 6.5615 6.5615 k = 0.0000 0.0000 0.2386 ( 6968 PWs) bands (ev): -12.5699 -12.5699 -12.2666 -12.2666 -12.1352 -12.1352 -12.0994 -12.0994 -6.1290 -6.1290 -6.0009 -6.0009 -5.9516 -5.9516 -5.8173 -5.8173 -5.7987 -5.7987 -5.7413 -5.7413 -5.5637 -5.5637 -5.5474 -5.5474 -5.3281 -5.3281 -5.3253 -5.3253 -4.8563 -4.8563 -4.8480 -4.8480 -4.7293 -4.7293 -4.4916 -4.4916 -4.3987 -4.3987 -4.0815 -4.0815 -4.0475 -4.0475 -3.9977 -3.9977 -3.2643 -3.2643 -2.2796 -2.2796 -0.8852 -0.8852 -0.8268 -0.8268 3.8743 3.8743 4.4915 4.4915 5.0119 5.0119 6.3429 6.3429 6.5351 6.5351 k = 0.0000 0.0000 0.2603 ( 6984 PWs) bands (ev): -12.5614 -12.5614 -12.2797 -12.2797 -12.1331 -12.1331 -12.0980 -12.0980 -6.1222 -6.1222 -6.0034 -6.0034 -5.9476 -5.9476 -5.8189 -5.8189 -5.7991 -5.7991 -5.7433 -5.7433 -5.5644 -5.5644 -5.5491 -5.5491 -5.3288 -5.3288 -5.3260 -5.3260 -4.8599 -4.8599 -4.8513 -4.8513 -4.7205 -4.7205 -4.4989 -4.4989 -4.3824 -4.3824 -4.0813 -4.0813 -4.0508 -4.0508 -4.0049 -4.0049 -3.2413 -3.2413 -2.3283 -2.3283 -0.8751 -0.8751 -0.8124 -0.8124 3.8875 3.8875 4.4749 4.4749 5.0691 5.0691 6.3797 6.3797 6.5024 6.5024 k = 0.0000 0.0000 0.2820 ( 6984 PWs) bands (ev): -12.5522 -12.5522 -12.2932 -12.2932 -12.1308 -12.1308 -12.0971 -12.0971 -6.1151 -6.1151 -6.0061 -6.0061 -5.9430 -5.9430 -5.8215 -5.8215 -5.7985 -5.7985 -5.7454 -5.7454 -5.5651 -5.5651 -5.5508 -5.5508 -5.3294 -5.3294 -5.3267 -5.3267 -4.8633 -4.8633 -4.8545 -4.8545 -4.7113 -4.7113 -4.5067 -4.5067 -4.3654 -4.3654 -4.0818 -4.0818 -4.0546 -4.0546 -4.0120 -4.0120 -3.2163 -3.2163 -2.3778 -2.3778 -0.8646 -0.8646 -0.7996 -0.7996 3.9031 3.9031 4.4562 4.4562 5.1292 5.1292 6.4179 6.4179 6.4638 6.4638 k = 0.0000 0.0000 0.3037 ( 6968 PWs) bands (ev): -12.5424 -12.5424 -12.3068 -12.3068 -12.1284 -12.1284 -12.0965 -12.0965 -6.1079 -6.1079 -6.0090 -6.0090 -5.9380 -5.9380 -5.8251 -5.8251 -5.7972 -5.7972 -5.7477 -5.7477 -5.5656 -5.5656 -5.5525 -5.5525 -5.3300 -5.3300 -5.3274 -5.3274 -4.8663 -4.8663 -4.8577 -4.8577 -4.7016 -4.7016 -4.5149 -4.5149 -4.3480 -4.3480 -4.0834 -4.0834 -4.0583 -4.0583 -4.0187 -4.0187 -3.1893 -3.1893 -2.4279 -2.4279 -0.8539 -0.8539 -0.7884 -0.7884 3.9212 3.9212 4.4354 4.4354 5.1920 5.1920 6.4174 6.4174 6.4590 6.4590 k = 0.0000 0.0000 0.3254 ( 6968 PWs) bands (ev): -12.5321 -12.5321 -12.3207 -12.3207 -12.1259 -12.1259 -12.0963 -12.0963 -6.1006 -6.1006 -6.0123 -6.0123 -5.9327 -5.9327 -5.8295 -5.8295 -5.7954 -5.7954 -5.7501 -5.7501 -5.5661 -5.5661 -5.5541 -5.5541 -5.3305 -5.3305 -5.3281 -5.3281 -4.8691 -4.8691 -4.8608 -4.8608 -4.6915 -4.6915 -4.5236 -4.5236 -4.3303 -4.3303 -4.0872 -4.0872 -4.0612 -4.0612 -4.0247 -4.0247 -3.1603 -3.1603 -2.4782 -2.4782 -0.8431 -0.8431 -0.7791 -0.7791 3.9417 3.9417 4.4125 4.4125 5.2572 5.2572 6.3670 6.3670 6.4994 6.4994 k = 0.0000 0.0000 0.3471 ( 6960 PWs) bands (ev): -12.5212 -12.5212 -12.3347 -12.3347 -12.1234 -12.1234 -12.0965 -12.0965 -6.0934 -6.0934 -6.0157 -6.0157 -5.9269 -5.9269 -5.8344 -5.8344 -5.7933 -5.7933 -5.7527 -5.7527 -5.5665 -5.5665 -5.5558 -5.5558 -5.3310 -5.3310 -5.3288 -5.3288 -4.8714 -4.8714 -4.8638 -4.8638 -4.6811 -4.6811 -4.5326 -4.5326 -4.3124 -4.3124 -4.0938 -4.0938 -4.0628 -4.0628 -4.0300 -4.0300 -3.1294 -3.1294 -2.5285 -2.5285 -0.8323 -0.8323 -0.7717 -0.7717 3.9646 3.9646 4.3876 4.3876 5.3246 5.3246 6.3111 6.3111 6.5405 6.5405 k = 0.0000 0.0000 0.3688 ( 6966 PWs) bands (ev): -12.5099 -12.5099 -12.3488 -12.3488 -12.1208 -12.1208 -12.0971 -12.0971 -6.0863 -6.0863 -6.0195 -6.0195 -5.9209 -5.9209 -5.8399 -5.8399 -5.7909 -5.7909 -5.7555 -5.7555 -5.5667 -5.5667 -5.5574 -5.5574 -5.3314 -5.3314 -5.3294 -5.3294 -4.8734 -4.8734 -4.8665 -4.8665 -4.6705 -4.6705 -4.5421 -4.5421 -4.2943 -4.2943 -4.1030 -4.1030 -4.0630 -4.0630 -4.0346 -4.0346 -3.0965 -3.0965 -2.5785 -2.5785 -0.8218 -0.8218 -0.7662 -0.7662 3.9897 3.9897 4.3607 4.3607 5.3938 5.3938 6.2508 6.2508 6.5812 6.5812 k = 0.0000 0.0000 0.3905 ( 6978 PWs) bands (ev): -12.4980 -12.4980 -12.3630 -12.3630 -12.1183 -12.1183 -12.0980 -12.0980 -6.0794 -6.0794 -6.0236 -6.0236 -5.9145 -5.9145 -5.8459 -5.8459 -5.7883 -5.7883 -5.7583 -5.7583 -5.5668 -5.5668 -5.5589 -5.5589 -5.3317 -5.3317 -5.3300 -5.3300 -4.8750 -4.8750 -4.8690 -4.8690 -4.6597 -4.6597 -4.5519 -4.5519 -4.2762 -4.2762 -4.1143 -4.1143 -4.0624 -4.0624 -4.0386 -4.0386 -3.0618 -3.0618 -2.6281 -2.6281 -0.8116 -0.8116 -0.7627 -0.7627 4.0167 4.0167 4.3321 4.3321 5.4646 5.4646 6.1868 6.1868 6.6203 6.6203 k = 0.0000 0.0000 0.4122 ( 6980 PWs) bands (ev): -12.4858 -12.4858 -12.3772 -12.3772 -12.1157 -12.1157 -12.0992 -12.0992 -6.0726 -6.0726 -6.0279 -6.0279 -5.9078 -5.9078 -5.8521 -5.8521 -5.7855 -5.7855 -5.7613 -5.7613 -5.5668 -5.5668 -5.5603 -5.5603 -5.3319 -5.3319 -5.3305 -5.3305 -4.8762 -4.8762 -4.8713 -4.8713 -4.6488 -4.6488 -4.5620 -4.5620 -4.2582 -4.2582 -4.1272 -4.1272 -4.0612 -4.0612 -4.0422 -4.0422 -3.0252 -3.0252 -2.6769 -2.6769 -0.8018 -0.8018 -0.7610 -0.7610 4.0456 4.0456 4.3020 4.3020 5.5368 5.5368 6.1197 6.1197 6.6560 6.6560 k = 0.0000 0.0000 0.4339 ( 6978 PWs) bands (ev): -12.4731 -12.4731 -12.3914 -12.3914 -12.1132 -12.1132 -12.1006 -12.1006 -6.0660 -6.0660 -6.0325 -6.0325 -5.9010 -5.9010 -5.8587 -5.8587 -5.7826 -5.7826 -5.7643 -5.7643 -5.5665 -5.5665 -5.5616 -5.5616 -5.3321 -5.3321 -5.3309 -5.3309 -4.8770 -4.8770 -4.8732 -4.8732 -4.6377 -4.6377 -4.5723 -4.5723 -4.2403 -4.2403 -4.1412 -4.1412 -4.0596 -4.0596 -4.0453 -4.0453 -2.9869 -2.9869 -2.7249 -2.7249 -0.7928 -0.7928 -0.7611 -0.7611 4.0759 4.0759 4.2707 4.2707 5.6099 5.6099 6.0501 6.0501 6.6862 6.6862 k = 0.0000 0.0000 0.4556 ( 6978 PWs) bands (ev): -12.4601 -12.4601 -12.4055 -12.4055 -12.1108 -12.1108 -12.1023 -12.1023 -6.0597 -6.0597 -6.0373 -6.0373 -5.8939 -5.8939 -5.8655 -5.8655 -5.7797 -5.7797 -5.7673 -5.7673 -5.5661 -5.5661 -5.5628 -5.5628 -5.3321 -5.3321 -5.3313 -5.3313 -4.8774 -4.8774 -4.8748 -4.8748 -4.6266 -4.6266 -4.5829 -4.5829 -4.2226 -4.2226 -4.1562 -4.1562 -4.0578 -4.0578 -4.0483 -4.0483 -2.9469 -2.9469 -2.7719 -2.7719 -0.7845 -0.7845 -0.7629 -0.7629 4.1074 4.1074 4.2385 4.2385 5.6838 5.6838 5.9786 5.9786 6.7093 6.7093 k = 0.0000 0.0000 0.4773 ( 6970 PWs) bands (ev): -12.4468 -12.4468 -12.4194 -12.4194 -12.1085 -12.1085 -12.1042 -12.1042 -6.0537 -6.0537 -6.0425 -6.0425 -5.8868 -5.8868 -5.8725 -5.8725 -5.7766 -5.7766 -5.7704 -5.7704 -5.5655 -5.5655 -5.5638 -5.5638 -5.3321 -5.3321 -5.3315 -5.3315 -4.8773 -4.8773 -4.8760 -4.8760 -4.6156 -4.6156 -4.5936 -4.5936 -4.2053 -4.2053 -4.1719 -4.1719 -4.0557 -4.0557 -4.0509 -4.0509 -2.9053 -2.9053 -2.8177 -2.8177 -0.7773 -0.7773 -0.7663 -0.7663 4.1398 4.1398 4.2057 4.2057 5.7579 5.7579 5.9058 5.9058 6.7261 6.7261 k = 0.0000 0.0000 0.4990 ( 6968 PWs) bands (ev): -12.4333 -12.4333 -12.4332 -12.4332 -12.1063 -12.1063 -12.1062 -12.1062 -6.0481 -6.0481 -6.0478 -6.0478 -5.8798 -5.8798 -5.8795 -5.8795 -5.7737 -5.7737 -5.7734 -5.7734 -5.5649 -5.5649 -5.5646 -5.5646 -5.3321 -5.3321 -5.3317 -5.3317 -4.8770 -4.8770 -4.8768 -4.8768 -4.6046 -4.6046 -4.6045 -4.6045 -4.1884 -4.1884 -4.1883 -4.1883 -4.0534 -4.0534 -4.0534 -4.0534 -2.8622 -2.8622 -2.8622 -2.8622 -0.7712 -0.7712 -0.7711 -0.7711 4.1726 4.1726 4.1727 4.1727 5.8321 5.8321 5.8321 5.8321 6.7386 6.7386 k = 0.0000 0.0000 0.4990 ( 6968 PWs) bands (ev): -12.4333 -12.4333 -12.4332 -12.4332 -12.1063 -12.1063 -12.1062 -12.1062 -6.0481 -6.0481 -6.0478 -6.0478 -5.8798 -5.8798 -5.8795 -5.8795 -5.7737 -5.7737 -5.7734 -5.7734 -5.5649 -5.5649 -5.5646 -5.5646 -5.3321 -5.3321 -5.3317 -5.3317 -4.8770 -4.8770 -4.8768 -4.8768 -4.6046 -4.6046 -4.6045 -4.6045 -4.1884 -4.1884 -4.1883 -4.1883 -4.0534 -4.0534 -4.0534 -4.0534 -2.8622 -2.8622 -2.8622 -2.8622 -0.7712 -0.7712 -0.7711 -0.7711 4.1726 4.1726 4.1727 4.1727 5.8321 5.8321 5.8321 5.8321 6.7386 6.7386 k = 0.0000 0.0215 0.4990 ( 6972 PWs) bands (ev): -12.4338 -12.4338 -12.4321 -12.4321 -12.1071 -12.1071 -12.1052 -12.1052 -6.0483 -6.0483 -6.0476 -6.0476 -5.8801 -5.8801 -5.8792 -5.8792 -5.7745 -5.7745 -5.7728 -5.7728 -5.5664 -5.5664 -5.5632 -5.5632 -5.3324 -5.3324 -5.3313 -5.3313 -4.8784 -4.8784 -4.8759 -4.8759 -4.6083 -4.6083 -4.6021 -4.6021 -4.1900 -4.1900 -4.1870 -4.1870 -4.0551 -4.0551 -4.0529 -4.0529 -2.8680 -2.8680 -2.8545 -2.8545 -0.7716 -0.7716 -0.7710 -0.7710 4.1709 4.1709 4.1776 4.1776 5.8243 5.8243 5.8417 5.8417 6.6477 6.6477 k = 0.0000 0.0430 0.4990 ( 6980 PWs) bands (ev): -12.4339 -12.4339 -12.4306 -12.4306 -12.1077 -12.1077 -12.1040 -12.1040 -6.0486 -6.0486 -6.0474 -6.0474 -5.8806 -5.8806 -5.8789 -5.8789 -5.7757 -5.7757 -5.7723 -5.7723 -5.5680 -5.5680 -5.5618 -5.5618 -5.3329 -5.3329 -5.3308 -5.3308 -4.8804 -4.8804 -4.8753 -4.8753 -4.6134 -4.6134 -4.6011 -4.6011 -4.1920 -4.1920 -4.1859 -4.1859 -4.0581 -4.0581 -4.0537 -4.0537 -2.8718 -2.8718 -2.8449 -2.8449 -0.7722 -0.7722 -0.7710 -0.7710 4.1722 4.1722 4.1856 4.1856 5.8181 5.8181 5.8532 5.8532 6.5531 6.5531 k = 0.0000 0.0646 0.4990 ( 6980 PWs) bands (ev): -12.4334 -12.4334 -12.4285 -12.4285 -12.1081 -12.1081 -12.1026 -12.1026 -6.0490 -6.0490 -6.0472 -6.0472 -5.8812 -5.8812 -5.8786 -5.8786 -5.7772 -5.7772 -5.7720 -5.7720 -5.5697 -5.5697 -5.5603 -5.5603 -5.3333 -5.3333 -5.3302 -5.3302 -4.8830 -4.8830 -4.8751 -4.8751 -4.6196 -4.6196 -4.6015 -4.6015 -4.1945 -4.1945 -4.1851 -4.1851 -4.0623 -4.0623 -4.0556 -4.0556 -2.8736 -2.8736 -2.8336 -2.8336 -0.7731 -0.7731 -0.7712 -0.7712 4.1766 4.1766 4.1967 4.1967 5.8133 5.8133 5.8667 5.8667 6.4556 6.4556 k = 0.0000 0.0861 0.4990 ( 6980 PWs) bands (ev): -12.4325 -12.4325 -12.4260 -12.4260 -12.1083 -12.1083 -12.1009 -12.1009 -6.0495 -6.0495 -6.0470 -6.0470 -5.8819 -5.8819 -5.8784 -5.8784 -5.7788 -5.7788 -5.7719 -5.7719 -5.5715 -5.5715 -5.5589 -5.5589 -5.3338 -5.3338 -5.3296 -5.3296 -4.8862 -4.8862 -4.8753 -4.8753 -4.6269 -4.6269 -4.6033 -4.6033 -4.1974 -4.1974 -4.1845 -4.1845 -4.0676 -4.0676 -4.0585 -4.0585 -2.8735 -2.8735 -2.8205 -2.8205 -0.7743 -0.7743 -0.7716 -0.7716 4.1840 4.1840 4.2109 4.2109 5.8094 5.8094 5.8819 5.8819 6.3560 6.3560 k = 0.0000 0.1076 0.4990 ( 6982 PWs) bands (ev): -12.4311 -12.4311 -12.4230 -12.4230 -12.1083 -12.1083 -12.0990 -12.0990 -6.0500 -6.0500 -6.0469 -6.0469 -5.8827 -5.8827 -5.8782 -5.8782 -5.7807 -5.7807 -5.7720 -5.7720 -5.5732 -5.5732 -5.5576 -5.5576 -5.3342 -5.3342 -5.3290 -5.3290 -4.8903 -4.8903 -4.8760 -4.8760 -4.6349 -4.6349 -4.6063 -4.6063 -4.2009 -4.2009 -4.1843 -4.1843 -4.0739 -4.0739 -4.0623 -4.0623 -2.8714 -2.8714 -2.8058 -2.8058 -0.7758 -0.7758 -0.7722 -0.7722 4.1945 4.1945 4.2281 4.2281 5.8059 5.8059 5.8989 5.8989 6.2548 6.2548 k = 0.0000 0.1291 0.4990 ( 6982 PWs) bands (ev): -12.4293 -12.4293 -12.4194 -12.4194 -12.1081 -12.1081 -12.0970 -12.0970 -6.0505 -6.0505 -6.0468 -6.0468 -5.8836 -5.8836 -5.8781 -5.8781 -5.7827 -5.7827 -5.7722 -5.7722 -5.5750 -5.5750 -5.5564 -5.5564 -5.3346 -5.3346 -5.3284 -5.3284 -4.8953 -4.8953 -4.8772 -4.8772 -4.6436 -4.6436 -4.6106 -4.6106 -4.2051 -4.2051 -4.1845 -4.1845 -4.0811 -4.0811 -4.0668 -4.0668 -2.8674 -2.8674 -2.7895 -2.7895 -0.7776 -0.7776 -0.7729 -0.7729 4.2078 4.2078 4.2481 4.2481 5.8018 5.8018 5.9172 5.9172 6.1527 6.1527 k = 0.0000 0.1506 0.4990 ( 6988 PWs) bands (ev): -12.4270 -12.4270 -12.4155 -12.4155 -12.1077 -12.1077 -12.0947 -12.0947 -6.0512 -6.0512 -6.0467 -6.0467 -5.8846 -5.8846 -5.8780 -5.8780 -5.7850 -5.7850 -5.7727 -5.7727 -5.5768 -5.5768 -5.5552 -5.5552 -5.3349 -5.3349 -5.3278 -5.3278 -4.9015 -4.9015 -4.8789 -4.8789 -4.6525 -4.6525 -4.6159 -4.6159 -4.2101 -4.2101 -4.1851 -4.1851 -4.0890 -4.0890 -4.0717 -4.0717 -2.8616 -2.8616 -2.7718 -2.7718 -0.7798 -0.7798 -0.7737 -0.7737 4.2240 4.2240 4.2710 4.2710 5.7960 5.7960 5.9354 5.9354 6.0519 6.0519 k = 0.0000 0.1722 0.4990 ( 6986 PWs) bands (ev): -12.4243 -12.4243 -12.4110 -12.4110 -12.1072 -12.1072 -12.0922 -12.0922 -6.0519 -6.0519 -6.0467 -6.0467 -5.8858 -5.8858 -5.8780 -5.8780 -5.7874 -5.7874 -5.7733 -5.7733 -5.5785 -5.5785 -5.5541 -5.5541 -5.3353 -5.3353 -5.3272 -5.3272 -4.9089 -4.9089 -4.8813 -4.8813 -4.6615 -4.6615 -4.6221 -4.6221 -4.2161 -4.2161 -4.1863 -4.1863 -4.0975 -4.0975 -4.0769 -4.0769 -2.8540 -2.8540 -2.7528 -2.7528 -0.7824 -0.7824 -0.7747 -0.7747 4.2429 4.2429 4.2967 4.2967 5.7867 5.7867 5.9277 5.9277 5.9784 5.9784 k = 0.0000 0.1937 0.4990 ( 6990 PWs) bands (ev): -12.4212 -12.4212 -12.4062 -12.4062 -12.1065 -12.1065 -12.0896 -12.0896 -6.0528 -6.0528 -6.0468 -6.0468 -5.8871 -5.8871 -5.8782 -5.8782 -5.7899 -5.7899 -5.7740 -5.7740 -5.5802 -5.5802 -5.5530 -5.5530 -5.3356 -5.3356 -5.3266 -5.3266 -4.9178 -4.9178 -4.8844 -4.8844 -4.6703 -4.6703 -4.6290 -4.6290 -4.2232 -4.2232 -4.1882 -4.1882 -4.1061 -4.1061 -4.0821 -4.0821 -2.8447 -2.8447 -2.7324 -2.7324 -0.7855 -0.7855 -0.7757 -0.7757 4.2644 4.2644 4.3249 4.3249 5.7697 5.7697 5.8393 5.8393 5.9896 5.9896 k = 0.0000 0.2152 0.4990 ( 6988 PWs) bands (ev): -12.4176 -12.4176 -12.4009 -12.4009 -12.1057 -12.1057 -12.0868 -12.0868 -6.0538 -6.0538 -6.0469 -6.0469 -5.8886 -5.8886 -5.8783 -5.8783 -5.7925 -5.7925 -5.7747 -5.7747 -5.5819 -5.5819 -5.5519 -5.5519 -5.3359 -5.3359 -5.3259 -5.3259 -4.9283 -4.9283 -4.8884 -4.8884 -4.6786 -4.6786 -4.6364 -4.6364 -4.2313 -4.2313 -4.1910 -4.1910 -4.1146 -4.1146 -4.0870 -4.0870 -2.8339 -2.8339 -2.7110 -2.7110 -0.7890 -0.7890 -0.7769 -0.7769 4.2884 4.2884 4.3555 4.3555 5.7186 5.7186 5.7682 5.7682 6.0124 6.0124 k = 0.0000 0.2367 0.4990 ( 6987 PWs) bands (ev): -12.4138 -12.4138 -12.3952 -12.3952 -12.1048 -12.1048 -12.0839 -12.0839 -6.0549 -6.0549 -6.0472 -6.0472 -5.8904 -5.8904 -5.8786 -5.8786 -5.7951 -5.7951 -5.7756 -5.7756 -5.5836 -5.5836 -5.5509 -5.5509 -5.3361 -5.3361 -5.3253 -5.3253 -4.9405 -4.9405 -4.8933 -4.8933 -4.6861 -4.6861 -4.6440 -4.6440 -4.2407 -4.2407 -4.1951 -4.1951 -4.1226 -4.1226 -4.0916 -4.0916 -2.8216 -2.8216 -2.6884 -2.6884 -0.7929 -0.7929 -0.7783 -0.7783 4.3147 4.3147 4.3884 4.3884 5.6232 5.6232 5.7323 5.7323 6.0370 6.0370 k = 0.0000 0.2582 0.4990 ( 6989 PWs) bands (ev): -12.4095 -12.4095 -12.3892 -12.3892 -12.1038 -12.1038 -12.0809 -12.0809 -6.0562 -6.0562 -6.0475 -6.0475 -5.8923 -5.8923 -5.8790 -5.8790 -5.7979 -5.7979 -5.7764 -5.7764 -5.5851 -5.5851 -5.5499 -5.5499 -5.3364 -5.3364 -5.3247 -5.3247 -4.9543 -4.9543 -4.8993 -4.8993 -4.6927 -4.6927 -4.6516 -4.6516 -4.2512 -4.2512 -4.2005 -4.2005 -4.1298 -4.1298 -4.0957 -4.0957 -2.8079 -2.8079 -2.6649 -2.6649 -0.7974 -0.7974 -0.7797 -0.7797 4.3431 4.3431 4.4233 4.4233 5.5229 5.5229 5.6922 5.6922 6.0625 6.0625 k = 0.0000 0.2798 0.4990 ( 6977 PWs) bands (ev): -12.4050 -12.4050 -12.3828 -12.3828 -12.1028 -12.1028 -12.0778 -12.0778 -6.0577 -6.0577 -6.0480 -6.0480 -5.8945 -5.8945 -5.8795 -5.8795 -5.8005 -5.8005 -5.7773 -5.7773 -5.5865 -5.5865 -5.5489 -5.5489 -5.3366 -5.3366 -5.3240 -5.3240 -4.9699 -4.9699 -4.9065 -4.9065 -4.6984 -4.6984 -4.6590 -4.6590 -4.2628 -4.2628 -4.2074 -4.2074 -4.1359 -4.1359 -4.0993 -4.0993 -2.7930 -2.7930 -2.6405 -2.6405 -0.8024 -0.8024 -0.7812 -0.7812 4.3735 4.3735 4.4599 4.4599 5.4233 5.4233 5.6430 5.6430 6.0884 6.0884 k = 0.0000 0.3013 0.4990 ( 6982 PWs) bands (ev): -12.4002 -12.4002 -12.3761 -12.3761 -12.1017 -12.1017 -12.0746 -12.0746 -6.0593 -6.0593 -6.0486 -6.0486 -5.8969 -5.8969 -5.8802 -5.8802 -5.8032 -5.8032 -5.7781 -5.7781 -5.5879 -5.5879 -5.5480 -5.5480 -5.3368 -5.3368 -5.3233 -5.3233 -4.9870 -4.9870 -4.9150 -4.9150 -4.7031 -4.7031 -4.6660 -4.6660 -4.2753 -4.2753 -4.2158 -4.2158 -4.1408 -4.1408 -4.1024 -4.1024 -2.7771 -2.7771 -2.6153 -2.6153 -0.8080 -0.8080 -0.7829 -0.7829 4.4057 4.4057 4.4978 4.4978 5.3257 5.3257 5.5856 5.5856 6.1145 6.1145 k = 0.0000 0.3228 0.4990 ( 6980 PWs) bands (ev): -12.3952 -12.3952 -12.3691 -12.3691 -12.1005 -12.1005 -12.0713 -12.0713 -6.0612 -6.0612 -6.0494 -6.0494 -5.8995 -5.8995 -5.8809 -5.8809 -5.8057 -5.8057 -5.7788 -5.7788 -5.5892 -5.5892 -5.5471 -5.5471 -5.3370 -5.3370 -5.3227 -5.3227 -5.0055 -5.0055 -4.9247 -4.9247 -4.7067 -4.7067 -4.6723 -4.6723 -4.2886 -4.2886 -4.2254 -4.2254 -4.1448 -4.1448 -4.1050 -4.1050 -2.7602 -2.7602 -2.5894 -2.5894 -0.8141 -0.8141 -0.7847 -0.7847 4.4392 4.4392 4.5364 4.5364 5.2310 5.2310 5.5218 5.5218 6.1405 6.1405 k = 0.0000 0.3443 0.4990 ( 6988 PWs) bands (ev): -12.3899 -12.3899 -12.3619 -12.3619 -12.0994 -12.0994 -12.0679 -12.0679 -6.0634 -6.0634 -6.0504 -6.0504 -5.9024 -5.9024 -5.8819 -5.8819 -5.8082 -5.8082 -5.7795 -5.7795 -5.5903 -5.5903 -5.5462 -5.5462 -5.3372 -5.3372 -5.3220 -5.3220 -5.0252 -5.0252 -4.9358 -4.9358 -4.7094 -4.7094 -4.6780 -4.6780 -4.3025 -4.3025 -4.2360 -4.2360 -4.1479 -4.1479 -4.1071 -4.1071 -2.7425 -2.7425 -2.5629 -2.5629 -0.8208 -0.8208 -0.7866 -0.7866 4.4738 4.4738 4.5745 4.5745 5.1405 5.1405 5.4542 5.4542 6.1661 6.1661 k = 0.0000 0.3658 0.4990 ( 6985 PWs) bands (ev): -12.3845 -12.3845 -12.3545 -12.3545 -12.0983 -12.0983 -12.0645 -12.0645 -6.0657 -6.0657 -6.0515 -6.0515 -5.9053 -5.9053 -5.8829 -5.8829 -5.8104 -5.8104 -5.7800 -5.7800 -5.5913 -5.5913 -5.5453 -5.5453 -5.3375 -5.3375 -5.3214 -5.3214 -5.0458 -5.0458 -4.9481 -4.9481 -4.7113 -4.7113 -4.6828 -4.6828 -4.3169 -4.3169 -4.2472 -4.2472 -4.1504 -4.1504 -4.1089 -4.1089 -2.7240 -2.7240 -2.5359 -2.5359 -0.8281 -0.8281 -0.7886 -0.7886 4.5090 4.5090 4.6100 4.6100 5.0566 5.0566 5.3848 5.3848 6.1912 6.1912 k = 0.0000 0.3874 0.4990 ( 6986 PWs) bands (ev): -12.3789 -12.3789 -12.3468 -12.3468 -12.0971 -12.0971 -12.0612 -12.0612 -6.0683 -6.0683 -6.0529 -6.0529 -5.9085 -5.9085 -5.8841 -5.8841 -5.8125 -5.8125 -5.7803 -5.7803 -5.5921 -5.5921 -5.5445 -5.5445 -5.3377 -5.3377 -5.3207 -5.3207 -5.0671 -5.0671 -4.9615 -4.9615 -4.7124 -4.7124 -4.6869 -4.6869 -4.3315 -4.3315 -4.2587 -4.2587 -4.1525 -4.1525 -4.1102 -4.1102 -2.7051 -2.7051 -2.5084 -2.5084 -0.8360 -0.8360 -0.7907 -0.7907 4.5441 4.5441 4.6384 4.6384 4.9840 4.9840 5.3159 5.3159 6.2154 6.2154 k = 0.0000 0.4089 0.4990 ( 6988 PWs) bands (ev): -12.3733 -12.3733 -12.3391 -12.3391 -12.0961 -12.0961 -12.0578 -12.0578 -6.0712 -6.0712 -6.0545 -6.0545 -5.9117 -5.9117 -5.8854 -5.8854 -5.8144 -5.8144 -5.7806 -5.7806 -5.5928 -5.5928 -5.5436 -5.5436 -5.3380 -5.3380 -5.3201 -5.3201 -5.0889 -5.0889 -4.9759 -4.9759 -4.7129 -4.7129 -4.6901 -4.6901 -4.3461 -4.3461 -4.2704 -4.2704 -4.1542 -4.1542 -4.1114 -4.1114 -2.6857 -2.6857 -2.4807 -2.4807 -0.8444 -0.8444 -0.7930 -0.7930 4.5781 4.5781 4.6501 4.6501 4.9323 4.9323 5.2496 5.2496 6.2385 6.2385 k = 0.0000 0.4304 0.4990 ( 6983 PWs) bands (ev): -12.3675 -12.3675 -12.3312 -12.3312 -12.0951 -12.0951 -12.0544 -12.0544 -6.0743 -6.0743 -6.0562 -6.0562 -5.9149 -5.9149 -5.8867 -5.8867 -5.8160 -5.8160 -5.7807 -5.7807 -5.5934 -5.5934 -5.5428 -5.5428 -5.3384 -5.3384 -5.3194 -5.3194 -5.1108 -5.1108 -4.9911 -4.9911 -4.7128 -4.7128 -4.6925 -4.6925 -4.3607 -4.3607 -4.2821 -4.2821 -4.1556 -4.1556 -4.1122 -4.1122 -2.6660 -2.6660 -2.4527 -2.4527 -0.8534 -0.8534 -0.7954 -0.7954 4.6088 4.6088 4.6336 4.6336 4.9138 4.9138 5.1882 5.1882 6.2604 6.2604 k = 0.0000 0.4519 0.4990 ( 6980 PWs) bands (ev): -12.3618 -12.3618 -12.3233 -12.3233 -12.0942 -12.0942 -12.0512 -12.0512 -6.0776 -6.0776 -6.0582 -6.0582 -5.9181 -5.9181 -5.8882 -5.8882 -5.8174 -5.8174 -5.7806 -5.7806 -5.5938 -5.5938 -5.5420 -5.5420 -5.3389 -5.3389 -5.3188 -5.3188 -5.1328 -5.1328 -5.0070 -5.0070 -4.7123 -4.7123 -4.6943 -4.6943 -4.3751 -4.3751 -4.2937 -4.2937 -4.1569 -4.1569 -4.1129 -4.1129 -2.6462 -2.6462 -2.4247 -2.4247 -0.8630 -0.8630 -0.7979 -0.7979 4.5865 4.5865 4.6372 4.6372 4.9277 4.9277 5.1349 5.1349 6.2806 6.2806 k = 0.0000 0.4734 0.4990 ( 6966 PWs) bands (ev): -12.3561 -12.3561 -12.3153 -12.3153 -12.0934 -12.0934 -12.0480 -12.0480 -6.0812 -6.0812 -6.0605 -6.0605 -5.9212 -5.9212 -5.8897 -5.8897 -5.8186 -5.8186 -5.7805 -5.7805 -5.5940 -5.5940 -5.5412 -5.5412 -5.3396 -5.3396 -5.3181 -5.3181 -5.1544 -5.1544 -5.0232 -5.0232 -4.7114 -4.7114 -4.6954 -4.6954 -4.3890 -4.3890 -4.3049 -4.3049 -4.1581 -4.1581 -4.1134 -4.1134 -2.6264 -2.6264 -2.3967 -2.3967 -0.8730 -0.8730 -0.8004 -0.8004 4.5267 4.5267 4.6552 4.6552 4.9607 4.9607 5.0935 5.0935 6.2990 6.2990 k = 0.0000 0.4950 0.4990 ( 6970 PWs) bands (ev): -12.3504 -12.3504 -12.3074 -12.3074 -12.0927 -12.0927 -12.0448 -12.0448 -6.0850 -6.0850 -6.0629 -6.0629 -5.9242 -5.9242 -5.8912 -5.8912 -5.8195 -5.8195 -5.7802 -5.7802 -5.5941 -5.5941 -5.5404 -5.5404 -5.3405 -5.3405 -5.3175 -5.3175 -5.1755 -5.1755 -5.0397 -5.0397 -4.7102 -4.7102 -4.6961 -4.6961 -4.4026 -4.4026 -4.3159 -4.3159 -4.1592 -4.1592 -4.1139 -4.1139 -2.6068 -2.6068 -2.3688 -2.3688 -0.8834 -0.8834 -0.8031 -0.8031 4.4615 4.4615 4.6612 4.6612 5.0027 5.0027 5.0689 5.0689 6.3151 6.3151 k = 0.0000 0.5165 0.4990 ( 6976 PWs) bands (ev): -12.3449 -12.3449 -12.2996 -12.2996 -12.0922 -12.0922 -12.0419 -12.0419 -6.0889 -6.0889 -6.0655 -6.0655 -5.9271 -5.9271 -5.8927 -5.8927 -5.8203 -5.8203 -5.7798 -5.7798 -5.5940 -5.5940 -5.5397 -5.5397 -5.3417 -5.3417 -5.3168 -5.3168 -5.1958 -5.1958 -5.0562 -5.0562 -4.7088 -4.7088 -4.6963 -4.6963 -4.4156 -4.4156 -4.3263 -4.3263 -4.1602 -4.1602 -4.1142 -4.1142 -2.5874 -2.5874 -2.3414 -2.3414 -0.8942 -0.8942 -0.8058 -0.8058 4.3958 4.3958 4.6525 4.6525 5.0447 5.0447 5.0682 5.0682 6.3272 6.3272 k = 0.0000 0.5380 0.4990 ( 6966 PWs) bands (ev): -12.3395 -12.3395 -12.2919 -12.2919 -12.0918 -12.0918 -12.0390 -12.0390 -6.0929 -6.0929 -6.0683 -6.0683 -5.9298 -5.9298 -5.8941 -5.8941 -5.8209 -5.8209 -5.7793 -5.7793 -5.5937 -5.5937 -5.5389 -5.5389 -5.3432 -5.3432 -5.3161 -5.3161 -5.2150 -5.2150 -5.0726 -5.0726 -4.7073 -4.7073 -4.6962 -4.6962 -4.4279 -4.4279 -4.3363 -4.3363 -4.1612 -4.1612 -4.1144 -4.1144 -2.5686 -2.5686 -2.3144 -2.3144 -0.9053 -0.9053 -0.8086 -0.8086 4.3318 4.3318 4.6303 4.6303 5.0680 5.0680 5.1070 5.1070 6.3215 6.3215 k = 0.0000 0.5595 0.4990 ( 6966 PWs) bands (ev): -12.3344 -12.3344 -12.2844 -12.2844 -12.0915 -12.0915 -12.0362 -12.0362 -6.0971 -6.0971 -6.0711 -6.0711 -5.9323 -5.9323 -5.8955 -5.8955 -5.8213 -5.8213 -5.7787 -5.7787 -5.5934 -5.5934 -5.5382 -5.5382 -5.3454 -5.3454 -5.3154 -5.3154 -5.2329 -5.2329 -5.0886 -5.0886 -4.7057 -4.7057 -4.6957 -4.6957 -4.4396 -4.4396 -4.3457 -4.3457 -4.1621 -4.1621 -4.1146 -4.1146 -2.5503 -2.5503 -2.2881 -2.2881 -0.9165 -0.9165 -0.8114 -0.8114 4.2707 4.2707 4.5988 4.5988 5.0946 5.0946 5.1581 5.1581 6.3007 6.3007 k = 0.0000 0.5810 0.4990 ( 6968 PWs) bands (ev): -12.3294 -12.3294 -12.2772 -12.2772 -12.0914 -12.0914 -12.0337 -12.0337 -6.1012 -6.1012 -6.0740 -6.0740 -5.9345 -5.9345 -5.8968 -5.8968 -5.8216 -5.8216 -5.7781 -5.7781 -5.5928 -5.5928 -5.5375 -5.5375 -5.3484 -5.3484 -5.3147 -5.3147 -5.2490 -5.2490 -5.1041 -5.1041 -4.7040 -4.7040 -4.6951 -4.6951 -4.4505 -4.4505 -4.3545 -4.3545 -4.1629 -4.1629 -4.1148 -4.1148 -2.5327 -2.5327 -2.2627 -2.2627 -0.9278 -0.9278 -0.8141 -0.8141 4.2132 4.2132 4.5625 4.5625 5.1297 5.1297 5.2111 5.2111 6.2731 6.2731 k = 0.0000 0.6026 0.4990 ( 6967 PWs) bands (ev): -12.3247 -12.3247 -12.2702 -12.2702 -12.0914 -12.0914 -12.0313 -12.0313 -6.1053 -6.1053 -6.0770 -6.0770 -5.9365 -5.9365 -5.8979 -5.8979 -5.8218 -5.8218 -5.7775 -5.7775 -5.5922 -5.5922 -5.5368 -5.5368 -5.3523 -5.3523 -5.3139 -5.3139 -5.2631 -5.2631 -5.1189 -5.1189 -4.7023 -4.7023 -4.6944 -4.6944 -4.4605 -4.4605 -4.3626 -4.3626 -4.1637 -4.1637 -4.1149 -4.1149 -2.5161 -2.5161 -2.2383 -2.2383 -0.9390 -0.9390 -0.8169 -0.8169 4.1597 4.1597 4.5246 4.5246 5.1708 5.1708 5.2647 5.2647 6.2400 6.2400 k = 0.0000 0.6241 0.4990 ( 6966 PWs) bands (ev): -12.3204 -12.3204 -12.2637 -12.2637 -12.0915 -12.0915 -12.0291 -12.0291 -6.1092 -6.1092 -6.0798 -6.0798 -5.9383 -5.9383 -5.8990 -5.8990 -5.8219 -5.8219 -5.7769 -5.7769 -5.5914 -5.5914 -5.5362 -5.5362 -5.3574 -5.3574 -5.3131 -5.3131 -5.2748 -5.2748 -5.1329 -5.1329 -4.7007 -4.7007 -4.6935 -4.6935 -4.4697 -4.4697 -4.3701 -4.3701 -4.1644 -4.1644 -4.1150 -4.1150 -2.5005 -2.5005 -2.2153 -2.2153 -0.9500 -0.9500 -0.8195 -0.8195 4.1106 4.1106 4.4873 4.4873 5.2159 5.2159 5.3183 5.3183 6.2022 6.2022 k = 0.0000 0.6456 0.4990 ( 6960 PWs) bands (ev): -12.3164 -12.3164 -12.2575 -12.2575 -12.0918 -12.0918 -12.0271 -12.0271 -6.1129 -6.1129 -6.0826 -6.0826 -5.9398 -5.9398 -5.8999 -5.8999 -5.8219 -5.8219 -5.7762 -5.7762 -5.5905 -5.5905 -5.5356 -5.5356 -5.3636 -5.3636 -5.3123 -5.3123 -5.2841 -5.2841 -5.1459 -5.1459 -4.6991 -4.6991 -4.6926 -4.6926 -4.4780 -4.4780 -4.3768 -4.3768 -4.1651 -4.1651 -4.1151 -4.1151 -2.4861 -2.4861 -2.1938 -2.1938 -0.9605 -0.9605 -0.8220 -0.8220 4.0661 4.0661 4.4521 4.4521 5.2636 5.2636 5.3712 5.3712 6.1608 6.1608 k = 0.0000 0.6671 0.4990 ( 6964 PWs) bands (ev): -12.3127 -12.3127 -12.2519 -12.2519 -12.0921 -12.0921 -12.0253 -12.0253 -6.1164 -6.1164 -6.0852 -6.0852 -5.9411 -5.9411 -5.9008 -5.9008 -5.8218 -5.8218 -5.7756 -5.7756 -5.5896 -5.5896 -5.5350 -5.5350 -5.3706 -5.3706 -5.3115 -5.3115 -5.2911 -5.2911 -5.1579 -5.1579 -4.6976 -4.6976 -4.6917 -4.6917 -4.4854 -4.4854 -4.3829 -4.3829 -4.1657 -4.1657 -4.1151 -4.1151 -2.4730 -2.4730 -2.1740 -2.1740 -0.9705 -0.9705 -0.8244 -0.8244 4.0263 4.0263 4.4198 4.4198 5.3130 5.3130 5.4229 5.4229 6.1165 6.1165 k = 0.0000 0.6886 0.4990 ( 6968 PWs) bands (ev): -12.3095 -12.3095 -12.2468 -12.2468 -12.0925 -12.0925 -12.0238 -12.0238 -6.1196 -6.1196 -6.0876 -6.0876 -5.9423 -5.9423 -5.9014 -5.9014 -5.8218 -5.8218 -5.7750 -5.7750 -5.5886 -5.5886 -5.5345 -5.5345 -5.3780 -5.3780 -5.3107 -5.3107 -5.2961 -5.2961 -5.1686 -5.1686 -4.6963 -4.6963 -4.6908 -4.6908 -4.4918 -4.4918 -4.3881 -4.3881 -4.1663 -4.1663 -4.1152 -4.1152 -2.4614 -2.4614 -2.1563 -2.1563 -0.9797 -0.9797 -0.8265 -0.8265 3.9916 3.9916 4.3910 4.3910 5.3633 5.3633 5.4725 5.4725 6.0704 6.0704 k = 0.0000 0.7102 0.4990 ( 6974 PWs) bands (ev): -12.3067 -12.3067 -12.2424 -12.2424 -12.0929 -12.0929 -12.0224 -12.0224 -6.1224 -6.1224 -6.0897 -6.0897 -5.9432 -5.9432 -5.9020 -5.9020 -5.8217 -5.8217 -5.7745 -5.7745 -5.5877 -5.5877 -5.5341 -5.5341 -5.3853 -5.3853 -5.3100 -5.3100 -5.2996 -5.2996 -5.1780 -5.1780 -4.6952 -4.6952 -4.6900 -4.6900 -4.4973 -4.4973 -4.3926 -4.3926 -4.1667 -4.1667 -4.1152 -4.1152 -2.4513 -2.4513 -2.1408 -2.1408 -0.9878 -0.9878 -0.8284 -0.8284 3.9619 3.9619 4.3662 4.3662 5.4137 5.4137 5.5192 5.5192 6.0232 6.0232 k = 0.0000 0.7317 0.4990 ( 6967 PWs) bands (ev): -12.3044 -12.3044 -12.2387 -12.2387 -12.0934 -12.0934 -12.0213 -12.0213 -6.1248 -6.1248 -6.0915 -6.0915 -5.9439 -5.9439 -5.9025 -5.9025 -5.8216 -5.8216 -5.7740 -5.7740 -5.5868 -5.5868 -5.5337 -5.5337 -5.3918 -5.3918 -5.3094 -5.3094 -5.3020 -5.3020 -5.1859 -5.1859 -4.6942 -4.6942 -4.6893 -4.6893 -4.5018 -4.5018 -4.3962 -4.3962 -4.1671 -4.1671 -4.1152 -4.1152 -2.4429 -2.4429 -2.1277 -2.1277 -0.9948 -0.9948 -0.8300 -0.8300 3.9375 3.9375 4.3455 4.3455 5.4632 5.4632 5.5616 5.5616 5.9760 5.9760 k = 0.0000 0.7532 0.4990 ( 6952 PWs) bands (ev): -12.3026 -12.3026 -12.2357 -12.2357 -12.0937 -12.0937 -12.0205 -12.0205 -6.1266 -6.1266 -6.0929 -6.0929 -5.9444 -5.9444 -5.9028 -5.9028 -5.8215 -5.8215 -5.7736 -5.7736 -5.5860 -5.5860 -5.5334 -5.5334 -5.3973 -5.3973 -5.3089 -5.3089 -5.3033 -5.3033 -5.1922 -5.1922 -4.6934 -4.6934 -4.6887 -4.6887 -4.5053 -4.5053 -4.3991 -4.3991 -4.1674 -4.1674 -4.1152 -4.1152 -2.4362 -2.4362 -2.1173 -2.1173 -1.0005 -1.0005 -0.8313 -0.8313 3.9184 3.9184 4.3293 4.3293 5.5103 5.5103 5.5981 5.5981 5.9306 5.9306 k = 0.0000 0.7747 0.4990 ( 6950 PWs) bands (ev): -12.3013 -12.3013 -12.2335 -12.2335 -12.0940 -12.0940 -12.0199 -12.0199 -6.1280 -6.1280 -6.0940 -6.0940 -5.9448 -5.9448 -5.9031 -5.9031 -5.8214 -5.8214 -5.7733 -5.7733 -5.5854 -5.5854 -5.5332 -5.5332 -5.4014 -5.4014 -5.3087 -5.3087 -5.3041 -5.3041 -5.1969 -5.1969 -4.6928 -4.6928 -4.6883 -4.6883 -4.5078 -4.5078 -4.4012 -4.4012 -4.1677 -4.1677 -4.1152 -4.1152 -2.4314 -2.4314 -2.1098 -2.1098 -1.0046 -1.0046 -0.8323 -0.8323 3.9047 3.9047 4.3176 4.3176 5.5523 5.5523 5.6268 5.6268 5.8896 5.8896 k = 0.0000 0.7962 0.4990 ( 6952 PWs) bands (ev): -12.3005 -12.3005 -12.2322 -12.2322 -12.0942 -12.0942 -12.0195 -12.0195 -6.1288 -6.1288 -6.0946 -6.0946 -5.9450 -5.9450 -5.9032 -5.9032 -5.8214 -5.8214 -5.7732 -5.7732 -5.5850 -5.5850 -5.5331 -5.5331 -5.4040 -5.4040 -5.3087 -5.3087 -5.3044 -5.3044 -5.1997 -5.1997 -4.6925 -4.6925 -4.6880 -4.6880 -4.5094 -4.5094 -4.4024 -4.4024 -4.1678 -4.1678 -4.1152 -4.1152 -2.4285 -2.4285 -2.1053 -2.1053 -1.0072 -1.0072 -0.8329 -0.8329 3.8964 3.8964 4.3106 4.3106 5.5836 5.5836 5.6455 5.6455 5.8587 5.8587 k = 0.0000 0.8178 0.4990 ( 6956 PWs) bands (ev): -12.3002 -12.3002 -12.2317 -12.2317 -12.0943 -12.0943 -12.0194 -12.0194 -6.1291 -6.1291 -6.0948 -6.0948 -5.9451 -5.9451 -5.9033 -5.9033 -5.8214 -5.8214 -5.7731 -5.7731 -5.5849 -5.5849 -5.5330 -5.5330 -5.4049 -5.4049 -5.3087 -5.3087 -5.3045 -5.3045 -5.2006 -5.2006 -4.6924 -4.6924 -4.6880 -4.6880 -4.5099 -4.5099 -4.4028 -4.4028 -4.1679 -4.1679 -4.1152 -4.1152 -2.4274 -2.4274 -2.1037 -2.1037 -1.0080 -1.0080 -0.8330 -0.8330 3.8935 3.8935 4.3082 4.3082 5.5959 5.5959 5.6520 5.6520 5.8464 5.8464 k = 0.0000 0.8178 0.4990 ( 6956 PWs) bands (ev): -12.3002 -12.3002 -12.2317 -12.2317 -12.0943 -12.0943 -12.0194 -12.0194 -6.1291 -6.1291 -6.0948 -6.0948 -5.9451 -5.9451 -5.9033 -5.9033 -5.8214 -5.8214 -5.7731 -5.7731 -5.5849 -5.5849 -5.5330 -5.5330 -5.4049 -5.4049 -5.3087 -5.3087 -5.3045 -5.3045 -5.2006 -5.2006 -4.6924 -4.6924 -4.6880 -4.6880 -4.5099 -4.5099 -4.4028 -4.4028 -4.1679 -4.1679 -4.1152 -4.1152 -2.4274 -2.4274 -2.1037 -2.1037 -1.0080 -1.0080 -0.8330 -0.8330 3.8935 3.8935 4.3082 4.3082 5.5959 5.5959 5.6520 5.6520 5.8464 5.8464 k = 0.0000 0.8178 0.4773 ( 6960 PWs) bands (ev): -12.3002 -12.3002 -12.2320 -12.2320 -12.0940 -12.0940 -12.0194 -12.0194 -6.1290 -6.1290 -6.0948 -6.0948 -5.9452 -5.9452 -5.9034 -5.9034 -5.8214 -5.8214 -5.7732 -5.7732 -5.5850 -5.5850 -5.5334 -5.5334 -5.4042 -5.4042 -5.3088 -5.3088 -5.3044 -5.3044 -5.1998 -5.1998 -4.6926 -4.6926 -4.6886 -4.6886 -4.5091 -4.5091 -4.4026 -4.4026 -4.1682 -4.1682 -4.1157 -4.1157 -2.4276 -2.4276 -2.1048 -2.1048 -1.0074 -1.0074 -0.8331 -0.8331 3.8939 3.8939 4.3068 4.3068 5.5955 5.5955 5.6502 5.6502 5.8494 5.8494 k = 0.0000 0.8178 0.4556 ( 6956 PWs) bands (ev): -12.3002 -12.3002 -12.2326 -12.2326 -12.0933 -12.0933 -12.0194 -12.0194 -6.1286 -6.1286 -6.0946 -6.0946 -5.9454 -5.9454 -5.9038 -5.9038 -5.8215 -5.8215 -5.7737 -5.7737 -5.5851 -5.5851 -5.5343 -5.5343 -5.4022 -5.4022 -5.3092 -5.3092 -5.3041 -5.3041 -5.1975 -5.1975 -4.6935 -4.6935 -4.6903 -4.6903 -4.5069 -4.5069 -4.4019 -4.4019 -4.1691 -4.1691 -4.1171 -4.1171 -2.4281 -2.4281 -2.1081 -2.1081 -1.0056 -1.0056 -0.8332 -0.8332 3.8951 3.8951 4.3027 4.3027 5.5943 5.5943 5.6448 5.6448 5.8580 5.8580 k = 0.0000 0.8178 0.4340 ( 6968 PWs) bands (ev): -12.3001 -12.3001 -12.2337 -12.2337 -12.0922 -12.0922 -12.0196 -12.0196 -6.1279 -6.1279 -6.0943 -6.0943 -5.9457 -5.9457 -5.9044 -5.9044 -5.8217 -5.8217 -5.7743 -5.7743 -5.5855 -5.5855 -5.5358 -5.5358 -5.3990 -5.3990 -5.3102 -5.3102 -5.3031 -5.3031 -5.1937 -5.1937 -4.6951 -4.6951 -4.6927 -4.6927 -4.5034 -4.5034 -4.4009 -4.4009 -4.1706 -4.1706 -4.1193 -4.1193 -2.4288 -2.4288 -2.1135 -2.1135 -1.0027 -1.0027 -0.8334 -0.8334 3.8969 3.8969 4.2962 4.2962 5.5922 5.5922 5.6362 5.6362 5.8720 5.8720 k = 0.0000 0.8178 0.4123 ( 6968 PWs) bands (ev): -12.3001 -12.3001 -12.2352 -12.2352 -12.0907 -12.0907 -12.0197 -12.0197 -6.1269 -6.1269 -6.0938 -6.0938 -5.9461 -5.9461 -5.9052 -5.9052 -5.8219 -5.8219 -5.7752 -5.7752 -5.5858 -5.5858 -5.5377 -5.5377 -5.3949 -5.3949 -5.3116 -5.3116 -5.3013 -5.3013 -5.1887 -5.1887 -4.6982 -4.6982 -4.6950 -4.6950 -4.4987 -4.4987 -4.3994 -4.3994 -4.1727 -4.1727 -4.1224 -4.1224 -2.4298 -2.4298 -2.1209 -2.1209 -0.9987 -0.9987 -0.8337 -0.8337 3.8995 3.8995 4.2874 4.2874 5.5894 5.5894 5.6251 5.6251 5.8910 5.8910 k = 0.0000 0.8178 0.3906 ( 6970 PWs) bands (ev): -12.3000 -12.3000 -12.2370 -12.2370 -12.0888 -12.0888 -12.0199 -12.0199 -6.1257 -6.1257 -6.0933 -6.0933 -5.9466 -5.9466 -5.9063 -5.9063 -5.8221 -5.8221 -5.7764 -5.7764 -5.5863 -5.5863 -5.5400 -5.5400 -5.3902 -5.3902 -5.3135 -5.3135 -5.2985 -5.2985 -5.1826 -5.1826 -4.7027 -4.7027 -4.6972 -4.6972 -4.4930 -4.4930 -4.3976 -4.3976 -4.1753 -4.1753 -4.1263 -4.1263 -2.4309 -2.4309 -2.1301 -2.1301 -0.9937 -0.9937 -0.8341 -0.8341 3.9027 3.9027 4.2766 4.2766 5.5857 5.5857 5.6123 5.6123 5.9144 5.9144 k = 0.0000 0.8178 0.3689 ( 6983 PWs) bands (ev): -12.2999 -12.2999 -12.2392 -12.2392 -12.0867 -12.0867 -12.0201 -12.0201 -6.1243 -6.1243 -6.0927 -6.0927 -5.9472 -5.9472 -5.9075 -5.9075 -5.8224 -5.8224 -5.7778 -5.7778 -5.5868 -5.5868 -5.5426 -5.5426 -5.3852 -5.3852 -5.3156 -5.3156 -5.2946 -5.2946 -5.1756 -5.1756 -4.7079 -4.7079 -4.6997 -4.6997 -4.4865 -4.4865 -4.3955 -4.3955 -4.1785 -4.1785 -4.1310 -4.1310 -2.4321 -2.4321 -2.1410 -2.1410 -0.9879 -0.9879 -0.8346 -0.8346 3.9065 3.9065 4.2641 4.2641 5.5808 5.5808 5.5987 5.5987 5.9417 5.9417 k = 0.0000 0.8178 0.3472 ( 6976 PWs) bands (ev): -12.2997 -12.2997 -12.2415 -12.2415 -12.0842 -12.0842 -12.0204 -12.0204 -6.1226 -6.1226 -6.0920 -6.0920 -5.9478 -5.9478 -5.9090 -5.9090 -5.8226 -5.8226 -5.7793 -5.7793 -5.5873 -5.5873 -5.5453 -5.5453 -5.3802 -5.3802 -5.3178 -5.3178 -5.2893 -5.2893 -5.1680 -5.1680 -4.7136 -4.7136 -4.7024 -4.7024 -4.4794 -4.4794 -4.3931 -4.3931 -4.1821 -4.1821 -4.1363 -4.1363 -2.4334 -2.4334 -2.1534 -2.1534 -0.9814 -0.9814 -0.8351 -0.8351 3.9109 3.9109 4.2503 4.2503 5.5736 5.5736 5.5861 5.5861 5.9722 5.9722 k = 0.0000 0.8179 0.3256 ( 6974 PWs) bands (ev): -12.2995 -12.2995 -12.2441 -12.2441 -12.0815 -12.0815 -12.0208 -12.0208 -6.1208 -6.1208 -6.0912 -6.0912 -5.9485 -5.9485 -5.9106 -5.9106 -5.8229 -5.8229 -5.7811 -5.7811 -5.5878 -5.5878 -5.5482 -5.5482 -5.3756 -5.3756 -5.3200 -5.3200 -5.2826 -5.2826 -5.1597 -5.1597 -4.7196 -4.7196 -4.7055 -4.7055 -4.4718 -4.4718 -4.3905 -4.3905 -4.1861 -4.1861 -4.1423 -4.1423 -2.4347 -2.4347 -2.1671 -2.1671 -0.9743 -0.9743 -0.8358 -0.8358 3.9159 3.9159 4.2356 4.2356 5.5624 5.5624 5.5769 5.5769 6.0052 6.0052 k = 0.0000 0.8179 0.3039 ( 6974 PWs) bands (ev): -12.2992 -12.2992 -12.2469 -12.2469 -12.0787 -12.0787 -12.0212 -12.0212 -6.1188 -6.1188 -6.0904 -6.0904 -5.9491 -5.9491 -5.9124 -5.9124 -5.8230 -5.8230 -5.7830 -5.7830 -5.5883 -5.5883 -5.5512 -5.5512 -5.3716 -5.3716 -5.3223 -5.3223 -5.2745 -5.2745 -5.1512 -5.1512 -4.7258 -4.7258 -4.7089 -4.7089 -4.4640 -4.4640 -4.3878 -4.3878 -4.1905 -4.1905 -4.1488 -4.1488 -2.4359 -2.4359 -2.1818 -2.1818 -0.9668 -0.9668 -0.8367 -0.8367 3.9214 3.9214 4.2202 4.2202 5.5487 5.5487 5.5699 5.5699 6.0399 6.0399 k = 0.0000 0.8179 0.2822 ( 6958 PWs) bands (ev): -12.2988 -12.2988 -12.2498 -12.2498 -12.0757 -12.0757 -12.0217 -12.0217 -6.1166 -6.1166 -6.0896 -6.0896 -5.9496 -5.9496 -5.9143 -5.9143 -5.8231 -5.8231 -5.7850 -5.7850 -5.5887 -5.5887 -5.5541 -5.5541 -5.3682 -5.3682 -5.3246 -5.3246 -5.2648 -5.2648 -5.1425 -5.1425 -4.7321 -4.7321 -4.7126 -4.7126 -4.4559 -4.4559 -4.3849 -4.3849 -4.1951 -4.1951 -4.1556 -4.1556 -2.4368 -2.4368 -2.1974 -2.1974 -0.9589 -0.9589 -0.8376 -0.8376 3.9273 3.9273 4.2044 4.2044 5.5349 5.5349 5.5632 5.5632 6.0757 6.0757 k = 0.0000 0.8179 0.2605 ( 6934 PWs) bands (ev): -12.2984 -12.2984 -12.2527 -12.2527 -12.0726 -12.0726 -12.0223 -12.0223 -6.1143 -6.1143 -6.0887 -6.0887 -5.9501 -5.9501 -5.9163 -5.9163 -5.8232 -5.8232 -5.7871 -5.7871 -5.5891 -5.5891 -5.5571 -5.5571 -5.3654 -5.3654 -5.3268 -5.3268 -5.2538 -5.2538 -5.1339 -5.1339 -4.7382 -4.7382 -4.7166 -4.7166 -4.4477 -4.4477 -4.3820 -4.3820 -4.1999 -4.1999 -4.1629 -4.1629 -2.4375 -2.4375 -2.2136 -2.2136 -0.9509 -0.9509 -0.8388 -0.8388 3.9336 3.9336 4.1885 4.1885 5.5217 5.5217 5.5563 5.5563 6.1118 6.1118 k = 0.0000 0.8179 0.2389 ( 6944 PWs) bands (ev): -12.2979 -12.2979 -12.2557 -12.2557 -12.0695 -12.0695 -12.0230 -12.0230 -6.1120 -6.1120 -6.0880 -6.0880 -5.9505 -5.9505 -5.9184 -5.9184 -5.8232 -5.8232 -5.7894 -5.7894 -5.5894 -5.5894 -5.5600 -5.5600 -5.3632 -5.3632 -5.3291 -5.3291 -5.2418 -5.2418 -5.1255 -5.1255 -4.7443 -4.7443 -4.7208 -4.7208 -4.4396 -4.4396 -4.3792 -4.3792 -4.2048 -4.2048 -4.1703 -4.1703 -2.4377 -2.4377 -2.2301 -2.2301 -0.9429 -0.9429 -0.8401 -0.8401 3.9403 3.9403 4.1727 4.1727 5.5096 5.5096 5.5492 5.5492 6.1474 6.1474 k = 0.0000 0.8179 0.2172 ( 6936 PWs) bands (ev): -12.2973 -12.2973 -12.2587 -12.2587 -12.0663 -12.0663 -12.0238 -12.0238 -6.1096 -6.1096 -6.0872 -6.0872 -5.9507 -5.9507 -5.9206 -5.9206 -5.8230 -5.8230 -5.7917 -5.7917 -5.5896 -5.5896 -5.5629 -5.5629 -5.3615 -5.3615 -5.3312 -5.3312 -5.2289 -5.2289 -5.1176 -5.1176 -4.7500 -4.7500 -4.7252 -4.7252 -4.4316 -4.4316 -4.3764 -4.3764 -4.2098 -4.2098 -4.1778 -4.1778 -2.4374 -2.4374 -2.2469 -2.2469 -0.9349 -0.9349 -0.8415 -0.8415 3.9473 3.9473 4.1572 4.1572 5.4988 5.4988 5.5417 5.5417 6.1821 6.1821 k = 0.0000 0.8179 0.1955 ( 6938 PWs) bands (ev): -12.2966 -12.2966 -12.2617 -12.2617 -12.0632 -12.0632 -12.0247 -12.0247 -6.1072 -6.1072 -6.0866 -6.0866 -5.9508 -5.9508 -5.9229 -5.9229 -5.8228 -5.8228 -5.7940 -5.7940 -5.5897 -5.5897 -5.5656 -5.5656 -5.3601 -5.3601 -5.3334 -5.3334 -5.2154 -5.2154 -5.1104 -5.1104 -4.7553 -4.7553 -4.7298 -4.7298 -4.4238 -4.4238 -4.3738 -4.3738 -4.2146 -4.2146 -4.1853 -4.1853 -2.4366 -2.4366 -2.2636 -2.2636 -0.9270 -0.9270 -0.8432 -0.8432 3.9546 3.9546 4.1420 4.1420 5.4893 5.4893 5.5341 5.5341 6.2151 6.2151 k = 0.0000 0.8179 0.1738 ( 6940 PWs) bands (ev): -12.2958 -12.2958 -12.2647 -12.2647 -12.0601 -12.0601 -12.0257 -12.0257 -6.1048 -6.1048 -6.0861 -6.0861 -5.9508 -5.9508 -5.9252 -5.9252 -5.8224 -5.8224 -5.7964 -5.7964 -5.5897 -5.5897 -5.5683 -5.5683 -5.3588 -5.3588 -5.3355 -5.3355 -5.2016 -5.2016 -5.1041 -5.1041 -4.7601 -4.7601 -4.7346 -4.7346 -4.4163 -4.4163 -4.3715 -4.3715 -4.2193 -4.2193 -4.1927 -4.1927 -2.4350 -2.4350 -2.2802 -2.2802 -0.9194 -0.9194 -0.8451 -0.8451 3.9621 3.9621 4.1274 4.1274 5.4815 5.4815 5.5263 5.5263 6.2461 6.2461 k = 0.0000 0.8180 0.1522 ( 6922 PWs) bands (ev): -12.2949 -12.2949 -12.2675 -12.2675 -12.0571 -12.0571 -12.0268 -12.0268 -6.1024 -6.1024 -6.0857 -6.0857 -5.9505 -5.9505 -5.9275 -5.9275 -5.8219 -5.8219 -5.7988 -5.7988 -5.5895 -5.5895 -5.5708 -5.5708 -5.3577 -5.3577 -5.3375 -5.3375 -5.1877 -5.1877 -5.0989 -5.0989 -4.7642 -4.7642 -4.7394 -4.7394 -4.4091 -4.4091 -4.3696 -4.3696 -4.2235 -4.2235 -4.1998 -4.1998 -2.4327 -2.4327 -2.2964 -2.2964 -0.9120 -0.9120 -0.8472 -0.8472 3.9699 3.9699 4.1133 4.1133 5.4751 5.4751 5.5184 5.5184 6.2745 6.2745 k = 0.0000 0.8180 0.1305 ( 6914 PWs) bands (ev): -12.2939 -12.2939 -12.2703 -12.2703 -12.0541 -12.0541 -12.0281 -12.0281 -6.1000 -6.1000 -6.0855 -6.0855 -5.9500 -5.9500 -5.9298 -5.9298 -5.8212 -5.8212 -5.8011 -5.8011 -5.5891 -5.5891 -5.5732 -5.5732 -5.3567 -5.3567 -5.3395 -5.3395 -5.1739 -5.1739 -5.0951 -5.0951 -4.7676 -4.7676 -4.7443 -4.7443 -4.4023 -4.4023 -4.3681 -4.3681 -4.2274 -4.2274 -4.2065 -4.2065 -2.4295 -2.4295 -2.3121 -2.3121 -0.9049 -0.9049 -0.8496 -0.8496 3.9778 3.9778 4.0998 4.0998 5.4704 5.4704 5.5106 5.5106 6.3001 6.3001 k = 0.0000 0.8180 0.1088 ( 6910 PWs) bands (ev): -12.2927 -12.2927 -12.2730 -12.2730 -12.0512 -12.0512 -12.0294 -12.0294 -6.0978 -6.0978 -6.0855 -6.0855 -5.9493 -5.9493 -5.9322 -5.9322 -5.8203 -5.8203 -5.8034 -5.8034 -5.5887 -5.5887 -5.5754 -5.5754 -5.3557 -5.3557 -5.3414 -5.3414 -5.1605 -5.1605 -5.0927 -5.0927 -4.7702 -4.7702 -4.7490 -4.7490 -4.3960 -4.3960 -4.3671 -4.3671 -4.2305 -4.2305 -4.2128 -4.2128 -2.4254 -2.4254 -2.3271 -2.3271 -0.8982 -0.8982 -0.8523 -0.8523 3.9861 3.9861 4.0870 4.0870 5.4672 5.4672 5.5030 5.5030 6.3227 6.3227 k = 0.0000 0.8180 0.0871 ( 6912 PWs) bands (ev): -12.2914 -12.2914 -12.2756 -12.2756 -12.0484 -12.0484 -12.0310 -12.0310 -6.0957 -6.0957 -6.0858 -6.0858 -5.9484 -5.9484 -5.9344 -5.9344 -5.8193 -5.8193 -5.8057 -5.8057 -5.5881 -5.5881 -5.5775 -5.5775 -5.3546 -5.3546 -5.3432 -5.3432 -5.1478 -5.1478 -5.0921 -5.0921 -4.7718 -4.7718 -4.7537 -4.7537 -4.3901 -4.3901 -4.3667 -4.3667 -4.2330 -4.2330 -4.2185 -4.2185 -2.4203 -2.4203 -2.3414 -2.3414 -0.8919 -0.8919 -0.8553 -0.8553 3.9945 3.9945 4.0747 4.0747 5.4656 5.4656 5.4958 5.4958 6.3422 6.3422 k = 0.0000 0.8180 0.0655 ( 6912 PWs) bands (ev): -12.2899 -12.2899 -12.2781 -12.2781 -12.0458 -12.0458 -12.0327 -12.0327 -6.0938 -6.0938 -6.0862 -6.0862 -5.9472 -5.9472 -5.9366 -5.9366 -5.8181 -5.8181 -5.8078 -5.8078 -5.5874 -5.5874 -5.5794 -5.5794 -5.3535 -5.3535 -5.3450 -5.3450 -5.1359 -5.1359 -5.0932 -5.0932 -4.7724 -4.7724 -4.7581 -4.7581 -4.3848 -4.3848 -4.3671 -4.3671 -4.2346 -4.2346 -4.2234 -4.2234 -2.4141 -2.4141 -2.3548 -2.3548 -0.8859 -0.8859 -0.8586 -0.8586 4.0032 4.0032 4.0631 4.0631 5.4654 5.4654 5.4889 5.4889 6.3586 6.3586 k = 0.0000 0.8180 0.0438 ( 6908 PWs) bands (ev): -12.2883 -12.2883 -12.2804 -12.2804 -12.0433 -12.0433 -12.0345 -12.0345 -6.0920 -6.0920 -6.0869 -6.0869 -5.9459 -5.9459 -5.9387 -5.9387 -5.8168 -5.8168 -5.8099 -5.8099 -5.5864 -5.5864 -5.5811 -5.5811 -5.3523 -5.3523 -5.3466 -5.3466 -5.1251 -5.1251 -5.0961 -5.0961 -4.7720 -4.7720 -4.7621 -4.7621 -4.3801 -4.3801 -4.3681 -4.3681 -4.2352 -4.2352 -4.2276 -4.2276 -2.4070 -2.4070 -2.3673 -2.3673 -0.8804 -0.8804 -0.8622 -0.8622 4.0122 4.0122 4.0519 4.0519 5.4666 5.4666 5.4827 5.4827 6.3720 6.3720 k = 0.0000 0.8180 0.0221 ( 6916 PWs) bands (ev): -12.2866 -12.2866 -12.2827 -12.2827 -12.0409 -12.0409 -12.0365 -12.0365 -6.0904 -6.0904 -6.0879 -6.0879 -5.9444 -5.9444 -5.9408 -5.9408 -5.8153 -5.8153 -5.8119 -5.8119 -5.5854 -5.5854 -5.5827 -5.5827 -5.3511 -5.3511 -5.3482 -5.3482 -5.1155 -5.1155 -5.1009 -5.1009 -4.7707 -4.7707 -4.7657 -4.7657 -4.3760 -4.3760 -4.3700 -4.3700 -4.2348 -4.2348 -4.2310 -4.2310 -2.3987 -2.3987 -2.3788 -2.3788 -0.8753 -0.8753 -0.8662 -0.8662 4.0215 4.0215 4.0414 4.0414 5.4690 5.4690 5.4772 5.4772 6.3826 6.3826 k = 0.0000 0.8180 0.0004 ( 6926 PWs) bands (ev): -12.2848 -12.2848 -12.2846 -12.2846 -12.0387 -12.0387 -12.0385 -12.0385 -6.0892 -6.0892 -6.0889 -6.0889 -5.9428 -5.9428 -5.9425 -5.9425 -5.8138 -5.8138 -5.8136 -5.8136 -5.5843 -5.5843 -5.5840 -5.5840 -5.3499 -5.3499 -5.3495 -5.3495 -5.1075 -5.1075 -5.1073 -5.1073 -4.7686 -4.7686 -4.7685 -4.7685 -4.3727 -4.3727 -4.3726 -4.3726 -4.2334 -4.2334 -4.2334 -4.2334 -2.3893 -2.3893 -2.3893 -2.3893 -0.8706 -0.8706 -0.8704 -0.8704 4.0312 4.0312 4.0312 4.0312 5.4726 5.4726 5.4726 5.4726 6.3906 6.3906 k = 0.0000 0.8180 0.0004 ( 6926 PWs) bands (ev): -12.2848 -12.2848 -12.2846 -12.2846 -12.0387 -12.0387 -12.0385 -12.0385 -6.0892 -6.0892 -6.0889 -6.0889 -5.9428 -5.9428 -5.9425 -5.9425 -5.8138 -5.8138 -5.8136 -5.8136 -5.5843 -5.5843 -5.5840 -5.5840 -5.3499 -5.3499 -5.3495 -5.3495 -5.1075 -5.1075 -5.1073 -5.1073 -4.7686 -4.7686 -4.7685 -4.7685 -4.3727 -4.3727 -4.3726 -4.3726 -4.2334 -4.2334 -4.2334 -4.2334 -2.3893 -2.3893 -2.3893 -2.3893 -0.8706 -0.8706 -0.8704 -0.8704 4.0312 4.0312 4.0312 4.0312 5.4726 5.4726 5.4726 5.4726 6.3906 6.3906 k = 0.0217 0.8180 0.0004 ( 6918 PWs) bands (ev): -12.2847 -12.2847 -12.2845 -12.2845 -12.0388 -12.0388 -12.0386 -12.0386 -6.0899 -6.0899 -6.0884 -6.0884 -5.9440 -5.9440 -5.9411 -5.9411 -5.8154 -5.8154 -5.8117 -5.8117 -5.5854 -5.5854 -5.5827 -5.5827 -5.3505 -5.3505 -5.3487 -5.3487 -5.1088 -5.1088 -5.1077 -5.1077 -4.7683 -4.7683 -4.7681 -4.7681 -4.3753 -4.3753 -4.3708 -4.3708 -4.2343 -4.2343 -4.2314 -4.2314 -2.3891 -2.3891 -2.3885 -2.3885 -0.8710 -0.8710 -0.8704 -0.8704 4.0302 4.0302 4.0327 4.0327 5.4728 5.4728 5.4731 5.4731 6.3894 6.3894 k = 0.0435 0.8180 0.0004 ( 6918 PWs) bands (ev): -12.2844 -12.2844 -12.2843 -12.2843 -12.0390 -12.0390 -12.0388 -12.0388 -6.0910 -6.0910 -6.0880 -6.0880 -5.9452 -5.9452 -5.9393 -5.9393 -5.8170 -5.8170 -5.8097 -5.8097 -5.5865 -5.5865 -5.5811 -5.5811 -5.3512 -5.3512 -5.3475 -5.3475 -5.1119 -5.1119 -5.1097 -5.1097 -4.7672 -4.7672 -4.7669 -4.7669 -4.3787 -4.3787 -4.3698 -4.3698 -4.2341 -4.2341 -4.2284 -4.2284 -2.3879 -2.3879 -2.3866 -2.3866 -0.8718 -0.8718 -0.8708 -0.8708 4.0297 4.0297 4.0346 4.0346 5.4737 5.4737 5.4744 5.4744 6.3861 6.3861 k = 0.0652 0.8180 0.0004 ( 6914 PWs) bands (ev): -12.2840 -12.2840 -12.2839 -12.2839 -12.0394 -12.0394 -12.0392 -12.0392 -6.0924 -6.0924 -6.0879 -6.0879 -5.9462 -5.9462 -5.9375 -5.9375 -5.8185 -5.8185 -5.8075 -5.8075 -5.5873 -5.5873 -5.5794 -5.5794 -5.3516 -5.3516 -5.3462 -5.3462 -5.1166 -5.1166 -5.1133 -5.1133 -4.7654 -4.7654 -4.7650 -4.7650 -4.3828 -4.3828 -4.3697 -4.3697 -4.2327 -4.2327 -4.2246 -4.2246 -2.3856 -2.3856 -2.3838 -2.3838 -0.8731 -0.8731 -0.8715 -0.8715 4.0296 4.0296 4.0370 4.0370 5.4754 5.4754 5.4765 5.4765 6.3807 6.3807 k = 0.0870 0.8180 0.0004 ( 6908 PWs) bands (ev): -12.2835 -12.2835 -12.2833 -12.2833 -12.0400 -12.0400 -12.0398 -12.0398 -6.0939 -6.0939 -6.0881 -6.0881 -5.9469 -5.9469 -5.9355 -5.9355 -5.8197 -5.8197 -5.8052 -5.8052 -5.5881 -5.5881 -5.5774 -5.5774 -5.3519 -5.3519 -5.3448 -5.3448 -5.1227 -5.1227 -5.1184 -5.1184 -4.7630 -4.7630 -4.7625 -4.7625 -4.3874 -4.3874 -4.3705 -4.3705 -4.2303 -4.2303 -4.2199 -4.2199 -2.3824 -2.3824 -2.3801 -2.3801 -0.8747 -0.8747 -0.8727 -0.8727 4.0300 4.0300 4.0398 4.0398 5.4778 5.4778 5.4792 5.4792 6.3732 6.3732 k = 0.1087 0.8180 0.0004 ( 6922 PWs) bands (ev): -12.2828 -12.2828 -12.2827 -12.2827 -12.0407 -12.0407 -12.0405 -12.0405 -6.0956 -6.0956 -6.0885 -6.0885 -5.9475 -5.9475 -5.9334 -5.9334 -5.8208 -5.8208 -5.8029 -5.8029 -5.5886 -5.5886 -5.5753 -5.5753 -5.3519 -5.3519 -5.3433 -5.3433 -5.1302 -5.1302 -5.1250 -5.1250 -4.7600 -4.7600 -4.7594 -4.7594 -4.3925 -4.3925 -4.3722 -4.3722 -4.2268 -4.2268 -4.2147 -4.2147 -2.3783 -2.3783 -2.3754 -2.3754 -0.8767 -0.8767 -0.8741 -0.8741 4.0308 4.0308 4.0431 4.0431 5.4810 5.4810 5.4828 5.4828 6.3635 6.3635 k = 0.1304 0.8180 0.0004 ( 6922 PWs) bands (ev): -12.2820 -12.2820 -12.2818 -12.2818 -12.0415 -12.0415 -12.0413 -12.0413 -6.0974 -6.0974 -6.0891 -6.0891 -5.9478 -5.9478 -5.9313 -5.9313 -5.8217 -5.8217 -5.8005 -5.8005 -5.5890 -5.5890 -5.5731 -5.5731 -5.3518 -5.3518 -5.3417 -5.3417 -5.1389 -5.1389 -5.1328 -5.1328 -4.7565 -4.7565 -4.7558 -4.7558 -4.3980 -4.3980 -4.3747 -4.3747 -4.2225 -4.2225 -4.2089 -4.2089 -2.3734 -2.3734 -2.3699 -2.3699 -0.8790 -0.8790 -0.8760 -0.8760 4.0321 4.0321 4.0467 4.0467 5.4849 5.4849 5.4872 5.4872 6.3517 6.3517 k = 0.1522 0.8180 0.0004 ( 6924 PWs) bands (ev): -12.2811 -12.2811 -12.2809 -12.2809 -12.0424 -12.0424 -12.0422 -12.0422 -6.0993 -6.0993 -6.0899 -6.0899 -5.9478 -5.9478 -5.9291 -5.9291 -5.8224 -5.8224 -5.7981 -5.7981 -5.5893 -5.5893 -5.5706 -5.5706 -5.3513 -5.3513 -5.3400 -5.3400 -5.1485 -5.1485 -5.1416 -5.1416 -4.7526 -4.7526 -4.7518 -4.7518 -4.4038 -4.4038 -4.3778 -4.3778 -4.2174 -4.2174 -4.2027 -4.2027 -2.3678 -2.3678 -2.3637 -2.3637 -0.8817 -0.8817 -0.8781 -0.8781 4.0337 4.0337 4.0506 4.0506 5.4897 5.4897 5.4924 5.4924 6.3378 6.3378 k = 0.1739 0.8180 0.0004 ( 6928 PWs) bands (ev): -12.2800 -12.2800 -12.2799 -12.2799 -12.0435 -12.0435 -12.0433 -12.0433 -6.1013 -6.1013 -6.0910 -6.0910 -5.9477 -5.9477 -5.9269 -5.9269 -5.8229 -5.8229 -5.7956 -5.7956 -5.5894 -5.5894 -5.5681 -5.5681 -5.3507 -5.3507 -5.3383 -5.3383 -5.1589 -5.1589 -5.1513 -5.1513 -4.7484 -4.7484 -4.7475 -4.7475 -4.4099 -4.4099 -4.3814 -4.3814 -4.2118 -4.2118 -4.1962 -4.1962 -2.3615 -2.3615 -2.3569 -2.3569 -0.8846 -0.8846 -0.8806 -0.8806 4.0357 4.0357 4.0548 4.0548 5.4952 5.4952 5.4984 5.4984 6.3218 6.3218 k = 0.1957 0.8180 0.0004 ( 6926 PWs) bands (ev): -12.2789 -12.2789 -12.2787 -12.2787 -12.0446 -12.0446 -12.0444 -12.0444 -6.1034 -6.1034 -6.0921 -6.0921 -5.9474 -5.9474 -5.9247 -5.9247 -5.8232 -5.8232 -5.7932 -5.7932 -5.5893 -5.5893 -5.5654 -5.5654 -5.3498 -5.3498 -5.3365 -5.3365 -5.1700 -5.1700 -5.1617 -5.1617 -4.7439 -4.7439 -4.7430 -4.7430 -4.4162 -4.4162 -4.3856 -4.3856 -4.2057 -4.2057 -4.1895 -4.1895 -2.3546 -2.3546 -2.3496 -2.3496 -0.8877 -0.8877 -0.8832 -0.8832 4.0380 4.0380 4.0593 4.0593 5.5016 5.5016 5.5053 5.5053 6.3038 6.3038 k = 0.2174 0.8180 0.0004 ( 6936 PWs) bands (ev): -12.2777 -12.2777 -12.2776 -12.2776 -12.0459 -12.0459 -12.0456 -12.0456 -6.1055 -6.1055 -6.0935 -6.0935 -5.9469 -5.9469 -5.9226 -5.9226 -5.8234 -5.8234 -5.7909 -5.7909 -5.5892 -5.5892 -5.5626 -5.5626 -5.3487 -5.3487 -5.3347 -5.3347 -5.1814 -5.1814 -5.1727 -5.1727 -4.7393 -4.7393 -4.7383 -4.7383 -4.4227 -4.4227 -4.3901 -4.3901 -4.1994 -4.1994 -4.1828 -4.1828 -2.3474 -2.3474 -2.3419 -2.3419 -0.8910 -0.8910 -0.8861 -0.8861 4.0405 4.0405 4.0640 4.0640 5.5088 5.5088 5.5130 5.5130 6.2839 6.2839 k = 0.2391 0.8180 0.0004 ( 6934 PWs) bands (ev): -12.2765 -12.2765 -12.2763 -12.2763 -12.0471 -12.0471 -12.0468 -12.0468 -6.1075 -6.1075 -6.0948 -6.0948 -5.9462 -5.9462 -5.9205 -5.9205 -5.8235 -5.8235 -5.7886 -5.7886 -5.5889 -5.5889 -5.5597 -5.5597 -5.3472 -5.3472 -5.3329 -5.3329 -5.1931 -5.1931 -5.1839 -5.1839 -4.7345 -4.7345 -4.7337 -4.7337 -4.4292 -4.4292 -4.3948 -4.3948 -4.1930 -4.1930 -4.1760 -4.1760 -2.3399 -2.3399 -2.3340 -2.3340 -0.8944 -0.8944 -0.8891 -0.8891 4.0433 4.0433 4.0688 4.0688 5.5168 5.5168 5.5216 5.5216 6.2623 6.2623 k = 0.2609 0.8180 0.0004 ( 6942 PWs) bands (ev): -12.2752 -12.2752 -12.2750 -12.2750 -12.0484 -12.0484 -12.0481 -12.0481 -6.1095 -6.1095 -6.0963 -6.0963 -5.9455 -5.9455 -5.9186 -5.9186 -5.8234 -5.8234 -5.7864 -5.7864 -5.5885 -5.5885 -5.5568 -5.5568 -5.3456 -5.3456 -5.3311 -5.3311 -5.2049 -5.2049 -5.1954 -5.1954 -4.7297 -4.7297 -4.7290 -4.7290 -4.4358 -4.4358 -4.3996 -4.3996 -4.1866 -4.1866 -4.1695 -4.1695 -2.3323 -2.3323 -2.3260 -2.3260 -0.8979 -0.8979 -0.8923 -0.8923 4.0462 4.0462 4.0737 4.0737 5.5256 5.5256 5.5310 5.5310 6.2392 6.2392 k = 0.2826 0.8180 0.0004 ( 6958 PWs) bands (ev): -12.2739 -12.2739 -12.2738 -12.2738 -12.0498 -12.0498 -12.0494 -12.0494 -6.1115 -6.1115 -6.0977 -6.0977 -5.9447 -5.9447 -5.9167 -5.9167 -5.8233 -5.8233 -5.7843 -5.7843 -5.5880 -5.5880 -5.5538 -5.5538 -5.3436 -5.3436 -5.3292 -5.3292 -5.2166 -5.2166 -5.2069 -5.2069 -4.7249 -4.7249 -4.7244 -4.7244 -4.4423 -4.4423 -4.4046 -4.4046 -4.1804 -4.1804 -4.1631 -4.1631 -2.3247 -2.3247 -2.3180 -2.3180 -0.9015 -0.9015 -0.8954 -0.8954 4.0492 4.0492 4.0785 4.0785 5.5352 5.5352 5.5412 5.5412 6.2150 6.2150 k = 0.3043 0.8180 0.0004 ( 6964 PWs) bands (ev): -12.2727 -12.2727 -12.2725 -12.2725 -12.0510 -12.0510 -12.0507 -12.0507 -6.1133 -6.1133 -6.0992 -6.0992 -5.9438 -5.9438 -5.9149 -5.9149 -5.8230 -5.8230 -5.7824 -5.7824 -5.5875 -5.5875 -5.5509 -5.5509 -5.3414 -5.3414 -5.3273 -5.3273 -5.2281 -5.2281 -5.2183 -5.2183 -4.7201 -4.7201 -4.7200 -4.7200 -4.4486 -4.4486 -4.4094 -4.4094 -4.1745 -4.1745 -4.1571 -4.1571 -2.3172 -2.3172 -2.3102 -2.3102 -0.9049 -0.9049 -0.8986 -0.8986 4.0522 4.0522 4.0832 4.0832 5.5454 5.5454 5.5521 5.5521 6.1901 6.1901 k = 0.3261 0.8180 0.0004 ( 6966 PWs) bands (ev): -12.2715 -12.2715 -12.2713 -12.2713 -12.0523 -12.0523 -12.0519 -12.0519 -6.1151 -6.1151 -6.1005 -6.1005 -5.9430 -5.9430 -5.9133 -5.9133 -5.8227 -5.8227 -5.7806 -5.7806 -5.5869 -5.5869 -5.5480 -5.5480 -5.3388 -5.3388 -5.3254 -5.3254 -5.2391 -5.2391 -5.2295 -5.2295 -4.7157 -4.7157 -4.7155 -4.7155 -4.4547 -4.4547 -4.4141 -4.4141 -4.1689 -4.1689 -4.1515 -4.1515 -2.3100 -2.3100 -2.3027 -2.3027 -0.9083 -0.9083 -0.9016 -0.9016 4.0552 4.0552 4.0878 4.0878 5.5561 5.5561 5.5635 5.5635 6.1650 6.1650 k = 0.3478 0.8180 0.0004 ( 6962 PWs) bands (ev): -12.2704 -12.2704 -12.2702 -12.2702 -12.0534 -12.0534 -12.0530 -12.0530 -6.1166 -6.1166 -6.1018 -6.1018 -5.9421 -5.9421 -5.9118 -5.9118 -5.8223 -5.8223 -5.7789 -5.7789 -5.5863 -5.5863 -5.5451 -5.5451 -5.3359 -5.3359 -5.3234 -5.3234 -5.2496 -5.2496 -5.2403 -5.2403 -4.7118 -4.7118 -4.7112 -4.7112 -4.4605 -4.4605 -4.4186 -4.4186 -4.1637 -4.1637 -4.1463 -4.1463 -2.3033 -2.3033 -2.2957 -2.2957 -0.9114 -0.9114 -0.9045 -0.9045 4.0581 4.0581 4.0920 4.0920 5.5672 5.5672 5.5753 5.5753 6.1401 6.1401 k = 0.3696 0.8180 0.0004 ( 6964 PWs) bands (ev): -12.2693 -12.2693 -12.2692 -12.2692 -12.0544 -12.0544 -12.0540 -12.0540 -6.1180 -6.1180 -6.1029 -6.1029 -5.9413 -5.9413 -5.9105 -5.9105 -5.8219 -5.8219 -5.7774 -5.7774 -5.5857 -5.5857 -5.5425 -5.5425 -5.3327 -5.3327 -5.3212 -5.3212 -5.2596 -5.2596 -5.2507 -5.2507 -4.7082 -4.7082 -4.7071 -4.7071 -4.4658 -4.4658 -4.4227 -4.4227 -4.1591 -4.1591 -4.1417 -4.1417 -2.2972 -2.2972 -2.2894 -2.2894 -0.9143 -0.9143 -0.9071 -0.9071 4.0607 4.0607 4.0959 4.0959 5.5783 5.5783 5.5872 5.5872 6.1161 6.1161 k = 0.3913 0.8180 0.0004 ( 6958 PWs) bands (ev): -12.2684 -12.2684 -12.2682 -12.2682 -12.0554 -12.0554 -12.0549 -12.0549 -6.1192 -6.1192 -6.1040 -6.1040 -5.9405 -5.9405 -5.9093 -5.9093 -5.8216 -5.8216 -5.7761 -5.7761 -5.5851 -5.5851 -5.5401 -5.5401 -5.3290 -5.3290 -5.3190 -5.3190 -5.2687 -5.2687 -5.2606 -5.2606 -4.7050 -4.7050 -4.7035 -4.7035 -4.4705 -4.4705 -4.4263 -4.4263 -4.1550 -4.1550 -4.1377 -4.1377 -2.2917 -2.2917 -2.2837 -2.2837 -0.9169 -0.9169 -0.9095 -0.9095 4.0631 4.0631 4.0994 4.0994 5.5891 5.5891 5.5988 5.5988 6.0938 6.0938 k = 0.4130 0.8180 0.0004 ( 6954 PWs) bands (ev): -12.2676 -12.2676 -12.2674 -12.2674 -12.0562 -12.0562 -12.0557 -12.0557 -6.1202 -6.1202 -6.1048 -6.1048 -5.9399 -5.9399 -5.9084 -5.9084 -5.8212 -5.8212 -5.7751 -5.7751 -5.5846 -5.5846 -5.5381 -5.5381 -5.3250 -5.3250 -5.3165 -5.3165 -5.2771 -5.2771 -5.2699 -5.2699 -4.7023 -4.7023 -4.7003 -4.7003 -4.4746 -4.4746 -4.4295 -4.4295 -4.1516 -4.1516 -4.1344 -4.1344 -2.2871 -2.2871 -2.2790 -2.2790 -0.9191 -0.9191 -0.9115 -0.9115 4.0651 4.0651 4.1024 4.1024 5.5992 5.5992 5.6095 5.6095 6.0738 6.0738 k = 0.4348 0.8180 0.0004 ( 6968 PWs) bands (ev): -12.2670 -12.2670 -12.2668 -12.2668 -12.0569 -12.0569 -12.0564 -12.0564 -6.1211 -6.1211 -6.1055 -6.1055 -5.9394 -5.9394 -5.9077 -5.9077 -5.8209 -5.8209 -5.7743 -5.7743 -5.5842 -5.5842 -5.5364 -5.5364 -5.3205 -5.3205 -5.3137 -5.3137 -5.2846 -5.2846 -5.2785 -5.2785 -4.7001 -4.7001 -4.6978 -4.6978 -4.4779 -4.4779 -4.4320 -4.4320 -4.1490 -4.1490 -4.1317 -4.1317 -2.2834 -2.2834 -2.2751 -2.2751 -0.9209 -0.9209 -0.9132 -0.9132 4.0668 4.0668 4.1047 4.1047 5.6080 5.6080 5.6189 5.6189 6.0571 6.0571 k = 0.4565 0.8180 0.0004 ( 6960 PWs) bands (ev): -12.2665 -12.2665 -12.2663 -12.2663 -12.0573 -12.0573 -12.0569 -12.0569 -6.1216 -6.1216 -6.1060 -6.1060 -5.9390 -5.9390 -5.9071 -5.9071 -5.8207 -5.8207 -5.7736 -5.7736 -5.5839 -5.5839 -5.5351 -5.5351 -5.3158 -5.3158 -5.3106 -5.3106 -5.2912 -5.2912 -5.2863 -5.2863 -4.6985 -4.6985 -4.6959 -4.6959 -4.4804 -4.4804 -4.4339 -4.4339 -4.1470 -4.1470 -4.1298 -4.1298 -2.2807 -2.2807 -2.2723 -2.2723 -0.9221 -0.9221 -0.9144 -0.9144 4.0680 4.0680 4.1065 4.1065 5.6148 5.6148 5.6263 5.6263 6.0443 6.0443 k = 0.4783 0.8180 0.0004 ( 6964 PWs) bands (ev): -12.2662 -12.2662 -12.2661 -12.2661 -12.0576 -12.0576 -12.0571 -12.0571 -6.1220 -6.1220 -6.1063 -6.1063 -5.9388 -5.9388 -5.9068 -5.9068 -5.8206 -5.8206 -5.7733 -5.7733 -5.5837 -5.5837 -5.5343 -5.5343 -5.3111 -5.3111 -5.3071 -5.3071 -5.2968 -5.2968 -5.2929 -5.2929 -4.6976 -4.6976 -4.6947 -4.6947 -4.4819 -4.4819 -4.4350 -4.4350 -4.1459 -4.1459 -4.1287 -4.1287 -2.2791 -2.2791 -2.2706 -2.2706 -0.9229 -0.9229 -0.9151 -0.9151 4.0687 4.0687 4.1075 4.1075 5.6192 5.6192 5.6311 5.6311 6.0363 6.0363 k = 0.5000 0.8180 0.0004 ( 6960 PWs) bands (ev): -12.2661 -12.2661 -12.2660 -12.2660 -12.0577 -12.0577 -12.0572 -12.0572 -6.1221 -6.1221 -6.1064 -6.1064 -5.9387 -5.9387 -5.9067 -5.9067 -5.8205 -5.8205 -5.7731 -5.7731 -5.5836 -5.5836 -5.5340 -5.5340 -5.3085 -5.3085 -5.3044 -5.3044 -5.3001 -5.3001 -5.2960 -5.2960 -4.6972 -4.6972 -4.6943 -4.6943 -4.4824 -4.4824 -4.4354 -4.4354 -4.1455 -4.1455 -4.1283 -4.1283 -2.2785 -2.2785 -2.2701 -2.2701 -0.9232 -0.9232 -0.9153 -0.9153 4.0690 4.0690 4.1079 4.1079 5.6208 5.6208 5.6327 5.6327 6.0336 6.0339 k = 0.5000 0.8180 0.0004 ( 6960 PWs) bands (ev): -12.2661 -12.2661 -12.2660 -12.2660 -12.0577 -12.0577 -12.0572 -12.0572 -6.1221 -6.1221 -6.1064 -6.1064 -5.9387 -5.9387 -5.9067 -5.9067 -5.8205 -5.8205 -5.7731 -5.7731 -5.5836 -5.5836 -5.5340 -5.5340 -5.3085 -5.3085 -5.3044 -5.3044 -5.3001 -5.3001 -5.2960 -5.2960 -4.6972 -4.6972 -4.6943 -4.6943 -4.4824 -4.4824 -4.4354 -4.4354 -4.1455 -4.1455 -4.1283 -4.1283 -2.2785 -2.2785 -2.2701 -2.2701 -0.9232 -0.9232 -0.9153 -0.9153 4.0690 4.0690 4.1079 4.1079 5.6208 5.6208 5.6327 5.6327 6.0336 6.0337 k = 0.5000 0.8180-0.0212 ( 6960 PWs) bands (ev): -12.2661 -12.2661 -12.2659 -12.2659 -12.0577 -12.0577 -12.0573 -12.0573 -6.1221 -6.1221 -6.1065 -6.1065 -5.9387 -5.9387 -5.9068 -5.9068 -5.8205 -5.8205 -5.7732 -5.7732 -5.5837 -5.5837 -5.5342 -5.5342 -5.3112 -5.3112 -5.3072 -5.3072 -5.2972 -5.2972 -5.2930 -5.2930 -4.6996 -4.6996 -4.6962 -4.6962 -4.4802 -4.4802 -4.4336 -4.4336 -4.1453 -4.1453 -4.1281 -4.1281 -2.2784 -2.2784 -2.2700 -2.2700 -0.9229 -0.9229 -0.9150 -0.9150 4.0674 4.0674 4.1061 4.1061 5.6196 5.6196 5.6314 5.6314 6.0350 6.0350 k = 0.5000 0.8181-0.0429 ( 6962 PWs) bands (ev): -12.2660 -12.2660 -12.2658 -12.2658 -12.0578 -12.0578 -12.0574 -12.0574 -6.1220 -6.1220 -6.1065 -6.1065 -5.9388 -5.9388 -5.9070 -5.9070 -5.8203 -5.8203 -5.7732 -5.7732 -5.5839 -5.5839 -5.5349 -5.5349 -5.3160 -5.3160 -5.3119 -5.3119 -5.2920 -5.2920 -5.2875 -5.2875 -4.7064 -4.7064 -4.7018 -4.7018 -4.4738 -4.4738 -4.4285 -4.4285 -4.1450 -4.1450 -4.1278 -4.1278 -2.2780 -2.2780 -2.2696 -2.2696 -0.9219 -0.9219 -0.9141 -0.9141 4.0627 4.0627 4.1010 4.1010 5.6162 5.6162 5.6278 5.6278 6.0389 6.0389 k = 0.5000 0.8181-0.0646 ( 6960 PWs) bands (ev): -12.2657 -12.2657 -12.2656 -12.2656 -12.0580 -12.0580 -12.0576 -12.0576 -6.1219 -6.1219 -6.1065 -6.1065 -5.9390 -5.9390 -5.9073 -5.9073 -5.8201 -5.8201 -5.7733 -5.7733 -5.5842 -5.5842 -5.5359 -5.5359 -5.3209 -5.3209 -5.3168 -5.3168 -5.2863 -5.2863 -5.2815 -5.2815 -4.7168 -4.7168 -4.7105 -4.7105 -4.4639 -4.4639 -4.4205 -4.4205 -4.1444 -4.1444 -4.1272 -4.1272 -2.2773 -2.2773 -2.2691 -2.2691 -0.9204 -0.9204 -0.9127 -0.9127 4.0549 4.0549 4.0926 4.0926 5.6110 5.6110 5.6221 5.6221 6.0449 6.0449 k = 0.5000 0.8181-0.0863 ( 6960 PWs) bands (ev): -12.2654 -12.2654 -12.2652 -12.2652 -12.0583 -12.0583 -12.0579 -12.0579 -6.1218 -6.1218 -6.1065 -6.1065 -5.9392 -5.9392 -5.9078 -5.9078 -5.8198 -5.8198 -5.7735 -5.7735 -5.5847 -5.5847 -5.5373 -5.5373 -5.3257 -5.3257 -5.3215 -5.3215 -5.2804 -5.2804 -5.2751 -5.2751 -4.7300 -4.7300 -4.7218 -4.7218 -4.4515 -4.4515 -4.4102 -4.4102 -4.1436 -4.1436 -4.1263 -4.1263 -2.2764 -2.2764 -2.2683 -2.2683 -0.9183 -0.9183 -0.9107 -0.9107 4.0443 4.0443 4.0811 4.0811 5.6045 5.6045 5.6150 5.6150 6.0523 6.0523 k = 0.5000 0.8181-0.1080 ( 6966 PWs) bands (ev): -12.2650 -12.2650 -12.2649 -12.2649 -12.0586 -12.0586 -12.0582 -12.0582 -6.1217 -6.1217 -6.1066 -6.1066 -5.9394 -5.9394 -5.9084 -5.9084 -5.8194 -5.8194 -5.7737 -5.7737 -5.5852 -5.5852 -5.5390 -5.5390 -5.3303 -5.3303 -5.3260 -5.3260 -5.2743 -5.2743 -5.2685 -5.2685 -4.7452 -4.7452 -4.7351 -4.7351 -4.4375 -4.4375 -4.3981 -4.3981 -4.1426 -4.1426 -4.1253 -4.1253 -2.2752 -2.2752 -2.2673 -2.2673 -0.9156 -0.9156 -0.9081 -0.9081 4.0311 4.0311 4.0668 4.0668 5.5971 5.5971 5.6069 5.6069 6.0603 6.0603 k = 0.5000 0.8181-0.1296 ( 6980 PWs) bands (ev): -12.2646 -12.2646 -12.2644 -12.2644 -12.0590 -12.0590 -12.0586 -12.0586 -6.1215 -6.1215 -6.1067 -6.1067 -5.9397 -5.9397 -5.9092 -5.9092 -5.8189 -5.8189 -5.7741 -5.7741 -5.5858 -5.5858 -5.5411 -5.5411 -5.3348 -5.3348 -5.3302 -5.3302 -5.2681 -5.2681 -5.2618 -5.2618 -4.7616 -4.7616 -4.7498 -4.7498 -4.4223 -4.4223 -4.3850 -4.3850 -4.1414 -4.1414 -4.1242 -4.1242 -2.2739 -2.2739 -2.2661 -2.2661 -0.9124 -0.9124 -0.9051 -0.9051 4.0156 4.0156 4.0500 4.0500 5.5893 5.5893 5.5984 5.5984 6.0682 6.0682 k = 0.5000 0.8181-0.1513 ( 6984 PWs) bands (ev): -12.2640 -12.2640 -12.2639 -12.2639 -12.0595 -12.0595 -12.0591 -12.0591 -6.1213 -6.1213 -6.1068 -6.1068 -5.9400 -5.9400 -5.9101 -5.9101 -5.8183 -5.8183 -5.7744 -5.7744 -5.5865 -5.5865 -5.5435 -5.5435 -5.3390 -5.3390 -5.3342 -5.3342 -5.2618 -5.2618 -5.2549 -5.2549 -4.7789 -4.7789 -4.7655 -4.7655 -4.4065 -4.4065 -4.3711 -4.3711 -4.1401 -4.1401 -4.1229 -4.1229 -2.2723 -2.2723 -2.2648 -2.2648 -0.9088 -0.9088 -0.9017 -0.9017 3.9982 3.9982 4.0311 4.0311 5.5815 5.5815 5.5899 5.5899 6.0754 6.0754 k = 0.5000 0.8181-0.1730 ( 6978 PWs) bands (ev): -12.2635 -12.2635 -12.2633 -12.2633 -12.0600 -12.0600 -12.0596 -12.0596 -6.1210 -6.1210 -6.1069 -6.1069 -5.9403 -5.9403 -5.9111 -5.9111 -5.8176 -5.8176 -5.7748 -5.7748 -5.5872 -5.5872 -5.5460 -5.5460 -5.3429 -5.3429 -5.3379 -5.3379 -5.2554 -5.2554 -5.2479 -5.2479 -4.7965 -4.7965 -4.7819 -4.7819 -4.3905 -4.3905 -4.3568 -4.3568 -4.1387 -4.1387 -4.1215 -4.1215 -2.2705 -2.2705 -2.2633 -2.2633 -0.9048 -0.9048 -0.8980 -0.8980 3.9793 3.9793 4.0106 4.0106 5.5741 5.5741 5.5817 5.5817 6.0816 6.0816 k = 0.5000 0.8181-0.1947 ( 6968 PWs) bands (ev): -12.2628 -12.2628 -12.2626 -12.2626 -12.0605 -12.0605 -12.0601 -12.0601 -6.1207 -6.1207 -6.1071 -6.1071 -5.9406 -5.9406 -5.9123 -5.9123 -5.8167 -5.8167 -5.7753 -5.7753 -5.5879 -5.5879 -5.5487 -5.5487 -5.3466 -5.3466 -5.3414 -5.3414 -5.2489 -5.2489 -5.2408 -5.2408 -4.8143 -4.8143 -4.7986 -4.7986 -4.3746 -4.3746 -4.3425 -4.3425 -4.1372 -4.1372 -4.1201 -4.1201 -2.2686 -2.2686 -2.2617 -2.2617 -0.9005 -0.9005 -0.8939 -0.8939 3.9593 3.9593 3.9888 3.9888 5.5673 5.5673 5.5741 5.5741 6.0864 6.0865 k = 0.5000 0.8181-0.2163 ( 6956 PWs) bands (ev): -12.2621 -12.2621 -12.2620 -12.2620 -12.0611 -12.0611 -12.0607 -12.0607 -6.1203 -6.1203 -6.1073 -6.1073 -5.9408 -5.9408 -5.9135 -5.9135 -5.8157 -5.8157 -5.7759 -5.7759 -5.5886 -5.5886 -5.5516 -5.5516 -5.3499 -5.3499 -5.3445 -5.3445 -5.2424 -5.2424 -5.2337 -5.2337 -4.8319 -4.8319 -4.8153 -4.8153 -4.3588 -4.3588 -4.3283 -4.3283 -4.1357 -4.1357 -4.1188 -4.1188 -2.2666 -2.2666 -2.2601 -2.2601 -0.8959 -0.8959 -0.8897 -0.8897 3.9386 3.9386 3.9663 3.9663 5.5611 5.5611 5.5672 5.5672 6.0898 6.0898 k = 0.5000 0.8182-0.2380 ( 6964 PWs) bands (ev): -12.2614 -12.2614 -12.2613 -12.2613 -12.0617 -12.0617 -12.0613 -12.0613 -6.1199 -6.1199 -6.1075 -6.1075 -5.9410 -5.9410 -5.9150 -5.9150 -5.8146 -5.8146 -5.7766 -5.7766 -5.5892 -5.5892 -5.5546 -5.5546 -5.3530 -5.3530 -5.3475 -5.3475 -5.2359 -5.2359 -5.2266 -5.2266 -4.8492 -4.8492 -4.8320 -4.8320 -4.3436 -4.3436 -4.3146 -4.3146 -4.1343 -4.1343 -4.1175 -4.1175 -2.2645 -2.2645 -2.2584 -2.2584 -0.8912 -0.8912 -0.8853 -0.8853 3.9176 3.9176 3.9433 3.9433 5.5556 5.5556 5.5611 5.5611 6.0918 6.0918 k = 0.5000 0.8182-0.2597 ( 6968 PWs) bands (ev): -12.2607 -12.2607 -12.2606 -12.2606 -12.0623 -12.0623 -12.0620 -12.0620 -6.1195 -6.1195 -6.1078 -6.1078 -5.9412 -5.9412 -5.9165 -5.9165 -5.8134 -5.8134 -5.7775 -5.7775 -5.5898 -5.5898 -5.5576 -5.5576 -5.3558 -5.3558 -5.3503 -5.3503 -5.2293 -5.2293 -5.2195 -5.2195 -4.8661 -4.8661 -4.8485 -4.8485 -4.3289 -4.3289 -4.3014 -4.3014 -4.1328 -4.1328 -4.1163 -4.1163 -2.2624 -2.2624 -2.2566 -2.2566 -0.8865 -0.8865 -0.8809 -0.8809 3.8967 3.8967 3.9205 3.9205 5.5509 5.5509 5.5558 5.5558 6.0925 6.0925 k = 0.5000 0.8182-0.2814 ( 6970 PWs) bands (ev): -12.2600 -12.2600 -12.2599 -12.2599 -12.0629 -12.0629 -12.0626 -12.0626 -6.1191 -6.1191 -6.1081 -6.1081 -5.9412 -5.9412 -5.9181 -5.9181 -5.8120 -5.8120 -5.7784 -5.7784 -5.5902 -5.5902 -5.5606 -5.5606 -5.3583 -5.3583 -5.3529 -5.3529 -5.2228 -5.2228 -5.2126 -5.2126 -4.8822 -4.8822 -4.8645 -4.8645 -4.3149 -4.3149 -4.2890 -4.2890 -4.1314 -4.1314 -4.1153 -4.1153 -2.2602 -2.2602 -2.2549 -2.2549 -0.8817 -0.8817 -0.8766 -0.8766 3.8764 3.8764 3.8981 3.8981 5.5469 5.5469 5.5512 5.5512 6.0921 6.0921 k = 0.5000 0.8182-0.3030 ( 6968 PWs) bands (ev): -12.2593 -12.2593 -12.2592 -12.2592 -12.0635 -12.0635 -12.0632 -12.0632 -6.1186 -6.1186 -6.1085 -6.1085 -5.9411 -5.9411 -5.9197 -5.9197 -5.8105 -5.8105 -5.7795 -5.7795 -5.5905 -5.5905 -5.5636 -5.5636 -5.3605 -5.3605 -5.3552 -5.3552 -5.2163 -5.2163 -5.2058 -5.2058 -4.8975 -4.8975 -4.8799 -4.8799 -4.3016 -4.3016 -4.2774 -4.2774 -4.1301 -4.1301 -4.1145 -4.1145 -2.2581 -2.2581 -2.2533 -2.2533 -0.8771 -0.8771 -0.8724 -0.8724 3.8569 3.8569 3.8765 3.8765 5.5435 5.5435 5.5473 5.5473 6.0909 6.0909 k = 0.5000 0.8182-0.3247 ( 6974 PWs) bands (ev): -12.2587 -12.2587 -12.2585 -12.2585 -12.0641 -12.0641 -12.0638 -12.0638 -6.1181 -6.1181 -6.1089 -6.1089 -5.9410 -5.9410 -5.9214 -5.9214 -5.8090 -5.8090 -5.7807 -5.7807 -5.5907 -5.5907 -5.5666 -5.5666 -5.3624 -5.3624 -5.3573 -5.3573 -5.2098 -5.2098 -5.1993 -5.1993 -4.9119 -4.9119 -4.8946 -4.8946 -4.2892 -4.2892 -4.2667 -4.2667 -4.1289 -4.1289 -4.1140 -4.1140 -2.2560 -2.2560 -2.2517 -2.2517 -0.8727 -0.8727 -0.8684 -0.8684 3.8386 3.8386 3.8561 3.8561 5.5408 5.5408 5.5440 5.5440 6.0892 6.0892 k = 0.5000 0.8182-0.3464 ( 6982 PWs) bands (ev): -12.2581 -12.2581 -12.2579 -12.2579 -12.0646 -12.0646 -12.0643 -12.0643 -6.1176 -6.1176 -6.1093 -6.1093 -5.9407 -5.9407 -5.9232 -5.9232 -5.8073 -5.8073 -5.7820 -5.7820 -5.5907 -5.5907 -5.5694 -5.5694 -5.3640 -5.3640 -5.3593 -5.3593 -5.2035 -5.2035 -5.1931 -5.1931 -4.9250 -4.9250 -4.9086 -4.9086 -4.2777 -4.2777 -4.2572 -4.2572 -4.1277 -4.1277 -4.1137 -4.1137 -2.2541 -2.2541 -2.2503 -2.2503 -0.8685 -0.8685 -0.8647 -0.8647 3.8219 3.8219 3.8372 3.8372 5.5385 5.5385 5.5413 5.5413 6.0871 6.0871 k = 0.5000 0.8182-0.3681 ( 6972 PWs) bands (ev): -12.2575 -12.2575 -12.2573 -12.2573 -12.0651 -12.0651 -12.0648 -12.0648 -6.1170 -6.1170 -6.1098 -6.1098 -5.9403 -5.9403 -5.9250 -5.9250 -5.8055 -5.8055 -5.7834 -5.7834 -5.5905 -5.5905 -5.5721 -5.5721 -5.3653 -5.3653 -5.3610 -5.3610 -5.1973 -5.1973 -5.1873 -5.1873 -4.9368 -4.9368 -4.9215 -4.9215 -4.2673 -4.2673 -4.2489 -4.2489 -4.1265 -4.1265 -4.1138 -4.1138 -2.2523 -2.2523 -2.2490 -2.2490 -0.8646 -0.8646 -0.8613 -0.8613 3.8070 3.8070 3.8202 3.8202 5.5368 5.5368 5.5391 5.5391 6.0848 6.0848 k = 0.5000 0.8182-0.3897 ( 6976 PWs) bands (ev): -12.2570 -12.2570 -12.2568 -12.2568 -12.0655 -12.0655 -12.0653 -12.0653 -6.1164 -6.1164 -6.1103 -6.1103 -5.9397 -5.9397 -5.9267 -5.9267 -5.8037 -5.8037 -5.7849 -5.7849 -5.5902 -5.5902 -5.5747 -5.5747 -5.3663 -5.3663 -5.3626 -5.3626 -5.1915 -5.1915 -5.1823 -5.1823 -4.9470 -4.9470 -4.9332 -4.9332 -4.2579 -4.2579 -4.2420 -4.2420 -4.1254 -4.1254 -4.1141 -4.1141 -2.2507 -2.2507 -2.2479 -2.2479 -0.8612 -0.8612 -0.8584 -0.8584 3.7941 3.7941 3.8051 3.8051 5.5354 5.5354 5.5373 5.5373 6.0826 6.0826 k = 0.5000 0.8182-0.4114 ( 6972 PWs) bands (ev): -12.2566 -12.2566 -12.2564 -12.2564 -12.0659 -12.0659 -12.0657 -12.0657 -6.1158 -6.1158 -6.1109 -6.1109 -5.9390 -5.9390 -5.9284 -5.9284 -5.8018 -5.8018 -5.7866 -5.7866 -5.5896 -5.5896 -5.5772 -5.5772 -5.3670 -5.3670 -5.3640 -5.3640 -5.1862 -5.1862 -5.1781 -5.1781 -4.9554 -4.9554 -4.9436 -4.9436 -4.2498 -4.2498 -4.2365 -4.2365 -4.1243 -4.1243 -4.1147 -4.1147 -2.2492 -2.2492 -2.2470 -2.2470 -0.8583 -0.8583 -0.8560 -0.8560 3.7835 3.7835 3.7923 3.7923 5.5343 5.5343 5.5358 5.5358 6.0806 6.0806 k = 0.5000 0.8183-0.4331 ( 6976 PWs) bands (ev): -12.2563 -12.2563 -12.2561 -12.2561 -12.0662 -12.0662 -12.0660 -12.0660 -6.1152 -6.1152 -6.1114 -6.1114 -5.9381 -5.9381 -5.9301 -5.9301 -5.7999 -5.7999 -5.7883 -5.7883 -5.5888 -5.5888 -5.5794 -5.5794 -5.3675 -5.3675 -5.3651 -5.3651 -5.1814 -5.1814 -5.1748 -5.1748 -4.9619 -4.9619 -4.9524 -4.9524 -4.2429 -4.2429 -4.2326 -4.2326 -4.1231 -4.1231 -4.1155 -4.1155 -2.2480 -2.2480 -2.2463 -2.2463 -0.8558 -0.8558 -0.8541 -0.8541 3.7753 3.7753 3.7819 3.7819 5.5336 5.5336 5.5347 5.5347 6.0790 6.0790 k = 0.5000 0.8183-0.4548 ( 6974 PWs) bands (ev): -12.2560 -12.2560 -12.2558 -12.2558 -12.0664 -12.0664 -12.0662 -12.0662 -6.1146 -6.1146 -6.1120 -6.1120 -5.9371 -5.9371 -5.9317 -5.9317 -5.7979 -5.7979 -5.7901 -5.7901 -5.5878 -5.5878 -5.5815 -5.5815 -5.3677 -5.3677 -5.3661 -5.3661 -5.1774 -5.1774 -5.1728 -5.1728 -4.9661 -4.9661 -4.9595 -4.9595 -4.2374 -4.2374 -4.2303 -4.2303 -4.1218 -4.1218 -4.1166 -4.1166 -2.2471 -2.2471 -2.2459 -2.2459 -0.8540 -0.8540 -0.8528 -0.8528 3.7696 3.7696 3.7740 3.7740 5.5332 5.5332 5.5339 5.5339 6.0778 6.0778 k = 0.5000 0.8183-0.4764 ( 6982 PWs) bands (ev): -12.2559 -12.2559 -12.2557 -12.2557 -12.0665 -12.0665 -12.0663 -12.0663 -6.1140 -6.1140 -6.1127 -6.1127 -5.9360 -5.9360 -5.9332 -5.9332 -5.7960 -5.7960 -5.7920 -5.7920 -5.5865 -5.5865 -5.5834 -5.5834 -5.3677 -5.3677 -5.3668 -5.3668 -5.1744 -5.1744 -5.1720 -5.1720 -4.9680 -4.9680 -4.9645 -4.9645 -4.2333 -4.2333 -4.2296 -4.2296 -4.1205 -4.1205 -4.1178 -4.1178 -2.2464 -2.2464 -2.2458 -2.2458 -0.8528 -0.8528 -0.8522 -0.8522 3.7666 3.7666 3.7688 3.7688 5.5330 5.5330 5.5333 5.5333 6.0770 6.0771 k = 0.5000 0.8183-0.4981 ( 6980 PWs) bands (ev): -12.2558 -12.2558 -12.2557 -12.2557 -12.0665 -12.0665 -12.0664 -12.0664 -6.1134 -6.1134 -6.1132 -6.1132 -5.9348 -5.9348 -5.9345 -5.9345 -5.7941 -5.7941 -5.7938 -5.7938 -5.5852 -5.5852 -5.5849 -5.5849 -5.3675 -5.3675 -5.3672 -5.3672 -5.1727 -5.1727 -5.1724 -5.1724 -4.9676 -4.9676 -4.9674 -4.9674 -4.2307 -4.2307 -4.2306 -4.2306 -4.1192 -4.1192 -4.1191 -4.1191 -2.2460 -2.2460 -2.2459 -2.2459 -0.8522 -0.8522 -0.8521 -0.8521 3.7663 3.7663 3.7663 3.7663 5.5330 5.5330 5.5331 5.5331 6.0768 6.0768 k = 0.5000 0.8183-0.4981 ( 6980 PWs) bands (ev): -12.2558 -12.2558 -12.2557 -12.2557 -12.0665 -12.0665 -12.0664 -12.0664 -6.1134 -6.1134 -6.1132 -6.1132 -5.9348 -5.9348 -5.9345 -5.9345 -5.7941 -5.7941 -5.7938 -5.7938 -5.5852 -5.5852 -5.5849 -5.5849 -5.3675 -5.3675 -5.3672 -5.3672 -5.1727 -5.1727 -5.1724 -5.1724 -4.9676 -4.9676 -4.9674 -4.9674 -4.2307 -4.2307 -4.2306 -4.2306 -4.1192 -4.1192 -4.1191 -4.1191 -2.2460 -2.2460 -2.2459 -2.2459 -0.8522 -0.8522 -0.8521 -0.8521 3.7663 3.7663 3.7663 3.7663 5.5330 5.5330 5.5331 5.5331 6.0768 6.0768 k = 0.5000 0.8180-0.4986 ( 6980 PWs) bands (ev): -12.2558 -12.2558 -12.2557 -12.2557 -12.0665 -12.0665 -12.0664 -12.0664 -6.1134 -6.1134 -6.1132 -6.1132 -5.9348 -5.9348 -5.9345 -5.9345 -5.7941 -5.7941 -5.7938 -5.7938 -5.5852 -5.5852 -5.5849 -5.5849 -5.3675 -5.3675 -5.3672 -5.3672 -5.1727 -5.1727 -5.1724 -5.1724 -4.9676 -4.9676 -4.9674 -4.9674 -4.2306 -4.2306 -4.2306 -4.2306 -4.1192 -4.1192 -4.1191 -4.1191 -2.2460 -2.2460 -2.2459 -2.2459 -0.8522 -0.8522 -0.8521 -0.8521 3.7663 3.7663 3.7663 3.7663 5.5330 5.5330 5.5331 5.5331 6.0768 6.0768 k = 0.5000 0.8180-0.4986 ( 6980 PWs) bands (ev): -12.2558 -12.2558 -12.2557 -12.2557 -12.0665 -12.0665 -12.0664 -12.0664 -6.1134 -6.1134 -6.1132 -6.1132 -5.9348 -5.9348 -5.9345 -5.9345 -5.7941 -5.7941 -5.7938 -5.7938 -5.5852 -5.5852 -5.5849 -5.5849 -5.3675 -5.3675 -5.3672 -5.3672 -5.1727 -5.1727 -5.1724 -5.1724 -4.9676 -4.9676 -4.9674 -4.9674 -4.2306 -4.2306 -4.2306 -4.2306 -4.1192 -4.1192 -4.1191 -4.1191 -2.2460 -2.2460 -2.2459 -2.2459 -0.8522 -0.8522 -0.8521 -0.8521 3.7663 3.7663 3.7663 3.7663 5.5330 5.5330 5.5331 5.5331 6.0768 6.0768 k = 0.4783 0.8180-0.4986 ( 6992 PWs) bands (ev): -12.2582 -12.2582 -12.2534 -12.2534 -12.0690 -12.0690 -12.0639 -12.0639 -6.1146 -6.1146 -6.1120 -6.1120 -5.9363 -5.9363 -5.9330 -5.9330 -5.7959 -5.7959 -5.7921 -5.7921 -5.5866 -5.5866 -5.5834 -5.5834 -5.3693 -5.3693 -5.3653 -5.3653 -5.1781 -5.1781 -5.1682 -5.1682 -4.9681 -4.9681 -4.9645 -4.9645 -4.2342 -4.2342 -4.2286 -4.2286 -4.1213 -4.1213 -4.1171 -4.1171 -2.2575 -2.2575 -2.2345 -2.2345 -0.8585 -0.8585 -0.8464 -0.8464 3.7559 3.7559 3.7794 3.7794 5.5268 5.5268 5.5390 5.5390 6.0702 6.0702 k = 0.4565 0.8180-0.4986 ( 6996 PWs) bands (ev): -12.2606 -12.2606 -12.2513 -12.2513 -12.0713 -12.0713 -12.0612 -12.0612 -6.1159 -6.1159 -6.1107 -6.1107 -5.9377 -5.9377 -5.9312 -5.9312 -5.7979 -5.7979 -5.7902 -5.7902 -5.5879 -5.5879 -5.5815 -5.5815 -5.3711 -5.3711 -5.3632 -5.3632 -5.1848 -5.1848 -5.1651 -5.1651 -4.9663 -4.9663 -4.9593 -4.9593 -4.2392 -4.2392 -4.2281 -4.2281 -4.1236 -4.1236 -4.1151 -4.1151 -2.2692 -2.2692 -2.2234 -2.2234 -0.8655 -0.8655 -0.8414 -0.8414 3.7484 3.7484 3.7953 3.7953 5.5204 5.5204 5.5447 5.5447 6.0651 6.0651 k = 0.4348 0.8180-0.4986 ( 6982 PWs) bands (ev): -12.2632 -12.2632 -12.2491 -12.2491 -12.0736 -12.0736 -12.0585 -12.0585 -6.1171 -6.1171 -6.1094 -6.1094 -5.9391 -5.9391 -5.9293 -5.9293 -5.7999 -5.7999 -5.7884 -5.7884 -5.5890 -5.5890 -5.5795 -5.5795 -5.3727 -5.3727 -5.3608 -5.3608 -5.1923 -5.1923 -5.1633 -5.1633 -4.9621 -4.9621 -4.9520 -4.9520 -4.2457 -4.2457 -4.2292 -4.2292 -4.1258 -4.1258 -4.1134 -4.1134 -2.2810 -2.2810 -2.2125 -2.2125 -0.8730 -0.8730 -0.8371 -0.8371 3.7435 3.7435 3.8139 3.8139 5.5139 5.5139 5.5500 5.5500 6.0615 6.0615 k = 0.4130 0.8180-0.4986 ( 6980 PWs) bands (ev): -12.2658 -12.2658 -12.2472 -12.2472 -12.0758 -12.0758 -12.0557 -12.0557 -6.1183 -6.1183 -6.1081 -6.1081 -5.9403 -5.9403 -5.9274 -5.9274 -5.8018 -5.8018 -5.7867 -5.7867 -5.5898 -5.5898 -5.5773 -5.5773 -5.3743 -5.3743 -5.3583 -5.3583 -5.2004 -5.2004 -5.1627 -5.1627 -4.9558 -4.9558 -4.9427 -4.9427 -4.2534 -4.2534 -4.2318 -4.2318 -4.1280 -4.1280 -4.1119 -4.1119 -2.2927 -2.2927 -2.2020 -2.2020 -0.8810 -0.8810 -0.8335 -0.8335 3.7414 3.7414 3.8351 3.8351 5.5077 5.5077 5.5549 5.5549 6.0594 6.0594 k = 0.3913 0.8180-0.4986 ( 6970 PWs) bands (ev): -12.2685 -12.2685 -12.2454 -12.2454 -12.0778 -12.0778 -12.0529 -12.0529 -6.1194 -6.1194 -6.1068 -6.1068 -5.9413 -5.9413 -5.9255 -5.9255 -5.8037 -5.8037 -5.7851 -5.7851 -5.5905 -5.5905 -5.5749 -5.5749 -5.3758 -5.3758 -5.3556 -5.3556 -5.2089 -5.2089 -5.1630 -5.1630 -4.9474 -4.9474 -4.9318 -4.9318 -4.2624 -4.2624 -4.2360 -4.2360 -4.1302 -4.1302 -4.1106 -4.1106 -2.3044 -2.3044 -2.1919 -2.1919 -0.8895 -0.8895 -0.8305 -0.8305 3.7417 3.7417 3.8587 3.8587 5.5017 5.5017 5.5595 5.5595 6.0585 6.0585 k = 0.3696 0.8180-0.4986 ( 6976 PWs) bands (ev): -12.2712 -12.2712 -12.2437 -12.2437 -12.0797 -12.0797 -12.0500 -12.0500 -6.1205 -6.1205 -6.1056 -6.1056 -5.9423 -5.9423 -5.9235 -5.9235 -5.8056 -5.8056 -5.7836 -5.7836 -5.5910 -5.5910 -5.5725 -5.5725 -5.3773 -5.3773 -5.3527 -5.3527 -5.2177 -5.2177 -5.1643 -5.1643 -4.9374 -4.9374 -4.9195 -4.9195 -4.2727 -4.2727 -4.2416 -4.2416 -4.1325 -4.1325 -4.1097 -4.1097 -2.3158 -2.3158 -2.1823 -2.1823 -0.8984 -0.8984 -0.8282 -0.8282 3.7445 3.7445 3.8846 3.8846 5.4964 5.4964 5.5637 5.5637 6.0587 6.0587 k = 0.3478 0.8180-0.4986 ( 6968 PWs) bands (ev): -12.2738 -12.2738 -12.2421 -12.2421 -12.0814 -12.0814 -12.0472 -12.0472 -6.1215 -6.1215 -6.1044 -6.1044 -5.9431 -5.9431 -5.9215 -5.9215 -5.8074 -5.8074 -5.7822 -5.7822 -5.5913 -5.5913 -5.5699 -5.5699 -5.3787 -5.3787 -5.3497 -5.3497 -5.2266 -5.2266 -5.1661 -5.1661 -4.9258 -4.9258 -4.9058 -4.9058 -4.2840 -4.2840 -4.2484 -4.2484 -4.1348 -4.1348 -4.1090 -4.1090 -2.3271 -2.3271 -2.1732 -2.1732 -0.9074 -0.9074 -0.8264 -0.8264 3.7494 3.7494 3.9125 3.9125 5.4918 5.4918 5.5676 5.5676 6.0595 6.0595 k = 0.3261 0.8180-0.4986 ( 6968 PWs) bands (ev): -12.2765 -12.2765 -12.2407 -12.2407 -12.0831 -12.0831 -12.0444 -12.0444 -6.1225 -6.1225 -6.1032 -6.1032 -5.9438 -5.9438 -5.9196 -5.9196 -5.8091 -5.8091 -5.7810 -5.7810 -5.5914 -5.5914 -5.5671 -5.5671 -5.3801 -5.3801 -5.3466 -5.3466 -5.2354 -5.2354 -5.1684 -5.1684 -4.9128 -4.9128 -4.8911 -4.8911 -4.2965 -4.2965 -4.2565 -4.2565 -4.1371 -4.1371 -4.1086 -4.1086 -2.3380 -2.3380 -2.1646 -2.1646 -0.9167 -0.9167 -0.8253 -0.8253 3.7564 3.7564 3.9422 3.9422 5.4885 5.4885 5.5711 5.5711 6.0605 6.0605 k = 0.3043 0.8180-0.4986 ( 6958 PWs) bands (ev): -12.2791 -12.2791 -12.2394 -12.2394 -12.0846 -12.0846 -12.0416 -12.0416 -6.1234 -6.1234 -6.1021 -6.1021 -5.9443 -5.9443 -5.9177 -5.9177 -5.8108 -5.8108 -5.7798 -5.7798 -5.5914 -5.5914 -5.5643 -5.5643 -5.3816 -5.3816 -5.3433 -5.3433 -5.2440 -5.2440 -5.1710 -5.1710 -4.8987 -4.8987 -4.8755 -4.8755 -4.3099 -4.3099 -4.2657 -4.2657 -4.1396 -4.1396 -4.1085 -4.1085 -2.3485 -2.3485 -2.1566 -2.1566 -0.9260 -0.9260 -0.8246 -0.8246 3.7650 3.7650 3.9733 3.9733 5.4865 5.4865 5.5744 5.5744 6.0611 6.0611 k = 0.2826 0.8180-0.4986 ( 6970 PWs) bands (ev): -12.2816 -12.2816 -12.2382 -12.2382 -12.0860 -12.0860 -12.0390 -12.0390 -6.1242 -6.1242 -6.1011 -6.1011 -5.9448 -5.9448 -5.9158 -5.9158 -5.8123 -5.8123 -5.7788 -5.7788 -5.5912 -5.5912 -5.5614 -5.5614 -5.3831 -5.3831 -5.3399 -5.3399 -5.2523 -5.2523 -5.1738 -5.1738 -4.8837 -4.8837 -4.8592 -4.8592 -4.3242 -4.3242 -4.2758 -4.2758 -4.1422 -4.1422 -4.1086 -4.1086 -2.3586 -2.3586 -2.1491 -2.1491 -0.9353 -0.9353 -0.8244 -0.8244 3.7751 3.7751 4.0055 4.0055 5.4862 5.4862 5.5774 5.5774 6.0608 6.0608 k = 0.2609 0.8180-0.4986 ( 6964 PWs) bands (ev): -12.2841 -12.2841 -12.2372 -12.2372 -12.0873 -12.0873 -12.0364 -12.0364 -6.1250 -6.1250 -6.1001 -6.1001 -5.9451 -5.9451 -5.9141 -5.9141 -5.8137 -5.8137 -5.7778 -5.7778 -5.5908 -5.5908 -5.5585 -5.5585 -5.3848 -5.3848 -5.3364 -5.3364 -5.2603 -5.2603 -5.1767 -5.1767 -4.8677 -4.8677 -4.8423 -4.8423 -4.3393 -4.3393 -4.2866 -4.2866 -4.1448 -4.1448 -4.1089 -4.1089 -2.3681 -2.3681 -2.1423 -2.1423 -0.9445 -0.9445 -0.8245 -0.8245 3.7863 3.7863 4.0385 4.0385 5.4879 5.4879 5.5802 5.5802 6.0587 6.0587 k = 0.2391 0.8180-0.4986 ( 6960 PWs) bands (ev): -12.2864 -12.2864 -12.2362 -12.2362 -12.0884 -12.0884 -12.0339 -12.0339 -6.1257 -6.1257 -6.0993 -6.0993 -5.9453 -5.9453 -5.9124 -5.9124 -5.8150 -5.8150 -5.7770 -5.7770 -5.5904 -5.5904 -5.5555 -5.5555 -5.3865 -5.3865 -5.3329 -5.3329 -5.2677 -5.2677 -5.1797 -5.1797 -4.8511 -4.8511 -4.8251 -4.8251 -4.3552 -4.3552 -4.2982 -4.2982 -4.1475 -4.1475 -4.1094 -4.1094 -2.3771 -2.3771 -2.1359 -2.1359 -0.9533 -0.9533 -0.8250 -0.8250 3.7984 3.7984 4.0717 4.0717 5.4918 5.4918 5.5828 5.5828 6.0543 6.0543 k = 0.2174 0.8180-0.4986 ( 6960 PWs) bands (ev): -12.2886 -12.2886 -12.2354 -12.2354 -12.0895 -12.0895 -12.0316 -12.0316 -6.1263 -6.1263 -6.0985 -6.0985 -5.9455 -5.9455 -5.9109 -5.9109 -5.8162 -5.8162 -5.7762 -5.7762 -5.5898 -5.5898 -5.5526 -5.5526 -5.3884 -5.3884 -5.3293 -5.3293 -5.2746 -5.2746 -5.1826 -5.1826 -4.8338 -4.8338 -4.8078 -4.8078 -4.3717 -4.3717 -4.3102 -4.3102 -4.1503 -4.1503 -4.1100 -4.1100 -2.3855 -2.3855 -2.1302 -2.1302 -0.9618 -0.9618 -0.8257 -0.8257 3.8109 3.8109 4.1048 4.1048 5.4980 5.4980 5.5852 5.5852 6.0468 6.0468 k = 0.1957 0.8180-0.4986 ( 6968 PWs) bands (ev): -12.2907 -12.2907 -12.2346 -12.2346 -12.0904 -12.0904 -12.0294 -12.0294 -6.1268 -6.1268 -6.0978 -6.0978 -5.9456 -5.9456 -5.9095 -5.9095 -5.8173 -5.8173 -5.7756 -5.7756 -5.5892 -5.5892 -5.5497 -5.5497 -5.3904 -5.3904 -5.3258 -5.3258 -5.2809 -5.2809 -5.1855 -5.1855 -4.8162 -4.8162 -4.7905 -4.7905 -4.3887 -4.3887 -4.3226 -4.3226 -4.1530 -4.1530 -4.1106 -4.1106 -2.3932 -2.3932 -2.1251 -2.1251 -0.9699 -0.9699 -0.8266 -0.8266 3.8236 3.8236 4.1372 4.1372 5.5069 5.5069 5.5873 5.5873 6.0356 6.0356 k = 0.1739 0.8180-0.4986 ( 6972 PWs) bands (ev): -12.2926 -12.2926 -12.2340 -12.2340 -12.0912 -12.0912 -12.0274 -12.0274 -6.1273 -6.1273 -6.0971 -6.0971 -5.9456 -5.9456 -5.9082 -5.9082 -5.8182 -5.8182 -5.7751 -5.7751 -5.5885 -5.5885 -5.5468 -5.5468 -5.3925 -5.3925 -5.3224 -5.3224 -5.2865 -5.2865 -5.1882 -5.1882 -4.7983 -4.7983 -4.7735 -4.7735 -4.4061 -4.4061 -4.3352 -4.3352 -4.1557 -4.1557 -4.1114 -4.1114 -2.4002 -2.4002 -2.1205 -2.1205 -0.9774 -0.9774 -0.8276 -0.8276 3.8361 3.8361 4.1684 4.1684 5.5184 5.5184 5.5893 5.5893 6.0203 6.0203 k = 0.1522 0.8180-0.4986 ( 6972 PWs) bands (ev): -12.2943 -12.2943 -12.2335 -12.2335 -12.0919 -12.0919 -12.0256 -12.0256 -6.1278 -6.1278 -6.0966 -6.0966 -5.9456 -5.9456 -5.9070 -5.9070 -5.8190 -5.8190 -5.7746 -5.7746 -5.5878 -5.5878 -5.5440 -5.5440 -5.3947 -5.3947 -5.3191 -5.3191 -5.2914 -5.2914 -5.1908 -5.1908 -4.7803 -4.7803 -4.7570 -4.7570 -4.4236 -4.4236 -4.3476 -4.3476 -4.1582 -4.1582 -4.1121 -4.1121 -2.4065 -2.4065 -2.1165 -2.1165 -0.9842 -0.9842 -0.8286 -0.8286 3.8480 3.8480 4.1977 4.1977 5.5325 5.5325 5.5912 5.5912 6.0009 6.0009 k = 0.1304 0.8180-0.4986 ( 6974 PWs) bands (ev): -12.2959 -12.2959 -12.2330 -12.2330 -12.0926 -12.0926 -12.0240 -12.0240 -6.1281 -6.1281 -6.0961 -6.0961 -5.9455 -5.9455 -5.9060 -5.9060 -5.8196 -5.8196 -5.7742 -5.7742 -5.5872 -5.5872 -5.5415 -5.5415 -5.3969 -5.3969 -5.3161 -5.3161 -5.2956 -5.2956 -5.1932 -5.1932 -4.7625 -4.7625 -4.7413 -4.7413 -4.4409 -4.4409 -4.3598 -4.3598 -4.1606 -4.1606 -4.1128 -4.1128 -2.4119 -2.4119 -2.1131 -2.1131 -0.9903 -0.9903 -0.8296 -0.8296 3.8591 3.8591 4.2248 4.2248 5.5491 5.5491 5.5930 5.5930 5.9778 5.9778 k = 0.1087 0.8180-0.4986 ( 6974 PWs) bands (ev): -12.2972 -12.2972 -12.2326 -12.2326 -12.0931 -12.0931 -12.0226 -12.0226 -6.1285 -6.1285 -6.0957 -6.0957 -5.9454 -5.9454 -5.9052 -5.9052 -5.8202 -5.8202 -5.7739 -5.7739 -5.5865 -5.5865 -5.5391 -5.5391 -5.3990 -5.3990 -5.3134 -5.3134 -5.2991 -5.2991 -5.1953 -5.1953 -4.7452 -4.7452 -4.7268 -4.7268 -4.4578 -4.4578 -4.3712 -4.3712 -4.1627 -4.1627 -4.1135 -4.1135 -2.4166 -2.4166 -2.1102 -2.1102 -0.9956 -0.9956 -0.8306 -0.8306 3.8690 3.8690 4.2488 4.2488 5.5676 5.5676 5.5949 5.5949 5.9517 5.9517 k = 0.0870 0.8180-0.4986 ( 6962 PWs) bands (ev): -12.2982 -12.2982 -12.2323 -12.2323 -12.0935 -12.0935 -12.0215 -12.0215 -6.1287 -6.1287 -6.0954 -6.0954 -5.9453 -5.9453 -5.9045 -5.9045 -5.8206 -5.8206 -5.7736 -5.7736 -5.5860 -5.5860 -5.5370 -5.5370 -5.4009 -5.4009 -5.3111 -5.3111 -5.3017 -5.3017 -5.1971 -5.1971 -4.7290 -4.7290 -4.7139 -4.7139 -4.4737 -4.4737 -4.3815 -4.3815 -4.1645 -4.1645 -4.1141 -4.1141 -2.4205 -2.4205 -2.1079 -2.1079 -1.0000 -1.0000 -0.8314 -0.8314 3.8775 3.8775 4.2695 4.2695 5.5855 5.5855 5.5989 5.5989 5.9239 5.9239 k = 0.0652 0.8180-0.4986 ( 6962 PWs) bands (ev): -12.2991 -12.2991 -12.2321 -12.2321 -12.0938 -12.0938 -12.0206 -12.0206 -6.1289 -6.1289 -6.0952 -6.0952 -5.9453 -5.9453 -5.9040 -5.9040 -5.8210 -5.8210 -5.7734 -5.7734 -5.5855 -5.5855 -5.5354 -5.5354 -5.4026 -5.4026 -5.3095 -5.3095 -5.3036 -5.3036 -5.1986 -5.1986 -4.7146 -4.7146 -4.7031 -4.7031 -4.4879 -4.4879 -4.3903 -4.3903 -4.1659 -4.1659 -4.1146 -4.1146 -2.4235 -2.4235 -2.1061 -2.1061 -1.0035 -1.0035 -0.8321 -0.8321 3.8844 3.8844 4.2861 4.2861 5.5933 5.5933 5.6132 5.6132 5.8963 5.8963 k = 0.0435 0.8180-0.4986 ( 6964 PWs) bands (ev): -12.2997 -12.2997 -12.2319 -12.2319 -12.0941 -12.0941 -12.0199 -12.0199 -6.1290 -6.1290 -6.0950 -6.0950 -5.9452 -5.9452 -5.9036 -5.9036 -5.8212 -5.8212 -5.7732 -5.7732 -5.5852 -5.5852 -5.5341 -5.5341 -5.4038 -5.4038 -5.3087 -5.3087 -5.3045 -5.3045 -5.1997 -5.1997 -4.7029 -4.7029 -4.6949 -4.6949 -4.4995 -4.4995 -4.3971 -4.3971 -4.1670 -4.1670 -4.1149 -4.1149 -2.4257 -2.4257 -2.1048 -2.1048 -1.0060 -1.0060 -0.8326 -0.8326 3.8894 3.8894 4.2983 4.2983 5.5950 5.5950 5.6318 5.6318 5.8714 5.8714 k = 0.0217 0.8180-0.4986 ( 6964 PWs) bands (ev): -12.3001 -12.3001 -12.2318 -12.2318 -12.0942 -12.0942 -12.0195 -12.0195 -6.1291 -6.1291 -6.0949 -6.0949 -5.9452 -5.9452 -5.9034 -5.9034 -5.8213 -5.8213 -5.7732 -5.7732 -5.5850 -5.5850 -5.5333 -5.5333 -5.4046 -5.4046 -5.3086 -5.3086 -5.3046 -5.3046 -5.2004 -5.2004 -4.6951 -4.6951 -4.6897 -4.6897 -4.5072 -4.5072 -4.4014 -4.4014 -4.1677 -4.1677 -4.1152 -4.1152 -2.4270 -2.4270 -2.1040 -2.1040 -1.0075 -1.0075 -0.8329 -0.8329 3.8925 3.8925 4.3057 4.3057 5.5957 5.5957 5.6464 5.6464 5.8533 5.8533 k = 0.0000 0.8180-0.4986 ( 6956 PWs) bands (ev): -12.3002 -12.3002 -12.2317 -12.2317 -12.0943 -12.0943 -12.0194 -12.0194 -6.1291 -6.1291 -6.0948 -6.0948 -5.9451 -5.9451 -5.9033 -5.9033 -5.8214 -5.8214 -5.7731 -5.7731 -5.5849 -5.5849 -5.5330 -5.5330 -5.4049 -5.4049 -5.3087 -5.3087 -5.3045 -5.3045 -5.2006 -5.2006 -4.6924 -4.6924 -4.6880 -4.6880 -4.5099 -4.5099 -4.4028 -4.4028 -4.1679 -4.1679 -4.1152 -4.1152 -2.4274 -2.4274 -2.1037 -2.1037 -1.0080 -1.0080 -0.8330 -0.8330 3.8935 3.8935 4.3082 4.3082 5.5959 5.5959 5.6521 5.6521 5.8464 5.8464 k = 0.0000 0.8180-0.4986 ( 6956 PWs) bands (ev): -12.3002 -12.3002 -12.2317 -12.2317 -12.0943 -12.0943 -12.0194 -12.0194 -6.1291 -6.1291 -6.0948 -6.0948 -5.9451 -5.9451 -5.9033 -5.9033 -5.8214 -5.8214 -5.7731 -5.7731 -5.5849 -5.5849 -5.5330 -5.5330 -5.4049 -5.4049 -5.3087 -5.3087 -5.3045 -5.3045 -5.2006 -5.2006 -4.6924 -4.6924 -4.6880 -4.6880 -4.5099 -4.5099 -4.4028 -4.4028 -4.1679 -4.1679 -4.1152 -4.1152 -2.4274 -2.4274 -2.1037 -2.1037 -1.0080 -1.0080 -0.8330 -0.8330 3.8935 3.8935 4.3082 4.3082 5.5959 5.5959 5.6521 5.6521 5.8464 5.8464 k = 0.0000 0.8183-0.4981 ( 6956 PWs) bands (ev): -12.3002 -12.3002 -12.2317 -12.2317 -12.0943 -12.0943 -12.0194 -12.0194 -6.1291 -6.1291 -6.0948 -6.0948 -5.9451 -5.9451 -5.9033 -5.9033 -5.8214 -5.8214 -5.7731 -5.7731 -5.5849 -5.5849 -5.5330 -5.5330 -5.4049 -5.4049 -5.3087 -5.3087 -5.3045 -5.3045 -5.2006 -5.2006 -4.6924 -4.6924 -4.6880 -4.6880 -4.5099 -4.5099 -4.4028 -4.4028 -4.1679 -4.1679 -4.1152 -4.1152 -2.4274 -2.4274 -2.1037 -2.1037 -1.0080 -1.0080 -0.8330 -0.8330 3.8935 3.8935 4.3082 4.3082 5.5959 5.5959 5.6520 5.6520 5.8464 5.8464 k = 0.5000 0.8178 0.4990 ( 6980 PWs) bands (ev): -12.2558 -12.2558 -12.2557 -12.2557 -12.0665 -12.0665 -12.0664 -12.0664 -6.1134 -6.1134 -6.1132 -6.1132 -5.9348 -5.9348 -5.9345 -5.9345 -5.7941 -5.7941 -5.7938 -5.7938 -5.5852 -5.5852 -5.5849 -5.5849 -5.3675 -5.3675 -5.3672 -5.3672 -5.1727 -5.1727 -5.1724 -5.1724 -4.9676 -4.9676 -4.9674 -4.9674 -4.2307 -4.2307 -4.2306 -4.2306 -4.1192 -4.1192 -4.1191 -4.1191 -2.2460 -2.2460 -2.2459 -2.2459 -0.8522 -0.8522 -0.8521 -0.8521 3.7663 3.7663 3.7663 3.7663 5.5330 5.5330 5.5331 5.5331 6.0768 6.0768 k = 0.5000 0.7962 0.4990 ( 6988 PWs) bands (ev): -12.2560 -12.2560 -12.2559 -12.2559 -12.0668 -12.0668 -12.0666 -12.0666 -6.1133 -6.1133 -6.1127 -6.1127 -5.9348 -5.9348 -5.9344 -5.9344 -5.7943 -5.7943 -5.7937 -5.7937 -5.5853 -5.5853 -5.5846 -5.5846 -5.3673 -5.3673 -5.3669 -5.3669 -5.1721 -5.1721 -5.1718 -5.1718 -4.9675 -4.9675 -4.9673 -4.9673 -4.2305 -4.2305 -4.2304 -4.2304 -4.1193 -4.1193 -4.1190 -4.1190 -2.2468 -2.2468 -2.2468 -2.2468 -0.8525 -0.8525 -0.8524 -0.8524 3.7689 3.7689 3.7692 3.7692 5.5316 5.5316 5.5319 5.5319 6.0780 6.0782 k = 0.5000 0.7747 0.4990 ( 7004 PWs) bands (ev): -12.2567 -12.2567 -12.2565 -12.2565 -12.0674 -12.0674 -12.0672 -12.0672 -6.1127 -6.1127 -6.1116 -6.1116 -5.9346 -5.9346 -5.9342 -5.9342 -5.7945 -5.7945 -5.7937 -5.7937 -5.5854 -5.5854 -5.5841 -5.5841 -5.3664 -5.3664 -5.3660 -5.3660 -5.1703 -5.1703 -5.1700 -5.1700 -4.9674 -4.9674 -4.9671 -4.9671 -4.2300 -4.2300 -4.2299 -4.2299 -4.1197 -4.1197 -4.1191 -4.1191 -2.2494 -2.2494 -2.2494 -2.2494 -0.8534 -0.8534 -0.8532 -0.8532 3.7769 3.7769 3.7775 3.7775 5.5276 5.5276 5.5282 5.5282 6.0818 6.0818 k = 0.5000 0.7532 0.4990 ( 7000 PWs) bands (ev): -12.2576 -12.2576 -12.2575 -12.2575 -12.0684 -12.0684 -12.0682 -12.0682 -6.1115 -6.1115 -6.1098 -6.1098 -5.9343 -5.9343 -5.9338 -5.9338 -5.7947 -5.7947 -5.7936 -5.7936 -5.5854 -5.5854 -5.5833 -5.5833 -5.3650 -5.3650 -5.3645 -5.3645 -5.1674 -5.1674 -5.1670 -5.1670 -4.9672 -4.9672 -4.9668 -4.9668 -4.2291 -4.2291 -4.2290 -4.2290 -4.1200 -4.1200 -4.1191 -4.1191 -2.2537 -2.2537 -2.2536 -2.2536 -0.8548 -0.8548 -0.8546 -0.8546 3.7903 3.7903 3.7911 3.7911 5.5212 5.5212 5.5222 5.5222 6.0880 6.0880 k = 0.5000 0.7317 0.4990 ( 6978 PWs) bands (ev): -12.2590 -12.2590 -12.2588 -12.2588 -12.0697 -12.0697 -12.0696 -12.0696 -6.1098 -6.1098 -6.1075 -6.1075 -5.9339 -5.9339 -5.9332 -5.9332 -5.7950 -5.7950 -5.7935 -5.7935 -5.5851 -5.5851 -5.5823 -5.5823 -5.3631 -5.3631 -5.3625 -5.3625 -5.1632 -5.1632 -5.1627 -5.1627 -4.9668 -4.9668 -4.9662 -4.9662 -4.2279 -4.2279 -4.2277 -4.2277 -4.1205 -4.1205 -4.1193 -4.1193 -2.2595 -2.2595 -2.2595 -2.2595 -0.8568 -0.8568 -0.8566 -0.8566 3.8089 3.8089 3.8101 3.8101 5.5126 5.5126 5.5139 5.5139 6.0964 6.0965 k = 0.5000 0.7102 0.4990 ( 6968 PWs) bands (ev): -12.2607 -12.2607 -12.2606 -12.2606 -12.0715 -12.0715 -12.0713 -12.0713 -6.1075 -6.1075 -6.1047 -6.1047 -5.9332 -5.9332 -5.9324 -5.9324 -5.7953 -5.7953 -5.7934 -5.7934 -5.5847 -5.5847 -5.5812 -5.5812 -5.3608 -5.3608 -5.3602 -5.3602 -5.1577 -5.1577 -5.1571 -5.1571 -4.9663 -4.9663 -4.9657 -4.9657 -4.2263 -4.2263 -4.2261 -4.2261 -4.1210 -4.1210 -4.1195 -4.1195 -2.2670 -2.2670 -2.2670 -2.2670 -0.8594 -0.8594 -0.8591 -0.8591 3.8327 3.8327 3.8342 3.8342 5.5019 5.5019 5.5036 5.5036 6.1067 6.1067 k = 0.5000 0.6886 0.4990 ( 6984 PWs) bands (ev): -12.2629 -12.2629 -12.2627 -12.2627 -12.0736 -12.0736 -12.0735 -12.0735 -6.1048 -6.1048 -6.1015 -6.1015 -5.9325 -5.9325 -5.9314 -5.9314 -5.7956 -5.7956 -5.7934 -5.7934 -5.5843 -5.5843 -5.5801 -5.5801 -5.3582 -5.3582 -5.3575 -5.3575 -5.1509 -5.1509 -5.1503 -5.1503 -4.9658 -4.9658 -4.9650 -4.9650 -4.2245 -4.2245 -4.2242 -4.2242 -4.1216 -4.1216 -4.1198 -4.1198 -2.2760 -2.2760 -2.2760 -2.2760 -0.8624 -0.8624 -0.8622 -0.8622 3.8615 3.8615 3.8634 3.8634 5.4895 5.4895 5.4914 5.4914 6.1186 6.1186 k = 0.5000 0.6671 0.4990 ( 6986 PWs) bands (ev): -12.2653 -12.2653 -12.2652 -12.2652 -12.0761 -12.0761 -12.0760 -12.0760 -6.1017 -6.1017 -6.0979 -6.0979 -5.9316 -5.9316 -5.9302 -5.9302 -5.7960 -5.7960 -5.7934 -5.7934 -5.5838 -5.5838 -5.5787 -5.5787 -5.3554 -5.3554 -5.3546 -5.3546 -5.1427 -5.1427 -5.1419 -5.1419 -4.9651 -4.9651 -4.9642 -4.9642 -4.2222 -4.2222 -4.2219 -4.2219 -4.1223 -4.1223 -4.1202 -4.1202 -2.2865 -2.2865 -2.2864 -2.2864 -0.8660 -0.8660 -0.8657 -0.8657 3.8953 3.8953 3.8975 3.8975 5.4754 5.4754 5.4777 5.4777 6.1318 6.1318 k = 0.5000 0.6456 0.4990 ( 6974 PWs) bands (ev): -12.2681 -12.2681 -12.2679 -12.2679 -12.0789 -12.0789 -12.0787 -12.0787 -6.0983 -6.0983 -6.0939 -6.0939 -5.9304 -5.9304 -5.9287 -5.9287 -5.7963 -5.7963 -5.7933 -5.7933 -5.5831 -5.5831 -5.5773 -5.5773 -5.3524 -5.3524 -5.3516 -5.3516 -5.1330 -5.1330 -5.1321 -5.1321 -4.9643 -4.9643 -4.9633 -4.9633 -4.2197 -4.2197 -4.2192 -4.2192 -4.1231 -4.1231 -4.1205 -4.1205 -2.2983 -2.2983 -2.2982 -2.2982 -0.8700 -0.8700 -0.8697 -0.8697 3.9339 3.9339 3.9364 3.9364 5.4599 5.4599 5.4625 5.4625 6.1459 6.1459 k = 0.5000 0.6241 0.4990 ( 6970 PWs) bands (ev): -12.2712 -12.2712 -12.2710 -12.2710 -12.0820 -12.0820 -12.0818 -12.0818 -6.0946 -6.0946 -6.0897 -6.0897 -5.9290 -5.9290 -5.9270 -5.9270 -5.7966 -5.7966 -5.7932 -5.7932 -5.5825 -5.5825 -5.5758 -5.5758 -5.3494 -5.3494 -5.3486 -5.3486 -5.1217 -5.1217 -5.1209 -5.1209 -4.9635 -4.9635 -4.9623 -4.9623 -4.2168 -4.2168 -4.2162 -4.2162 -4.1239 -4.1239 -4.1209 -4.1209 -2.3113 -2.3113 -2.3113 -2.3113 -0.8745 -0.8745 -0.8742 -0.8742 3.9770 3.9770 3.9799 3.9799 5.4431 5.4431 5.4462 5.4462 6.1607 6.1607 k = 0.5000 0.6026 0.4990 ( 6958 PWs) bands (ev): -12.2745 -12.2745 -12.2744 -12.2744 -12.0854 -12.0854 -12.0852 -12.0852 -6.0906 -6.0906 -6.0853 -6.0853 -5.9274 -5.9274 -5.9249 -5.9249 -5.7969 -5.7969 -5.7931 -5.7931 -5.5818 -5.5818 -5.5743 -5.5743 -5.3464 -5.3464 -5.3456 -5.3456 -5.1090 -5.1090 -5.1081 -5.1081 -4.9626 -4.9626 -4.9613 -4.9613 -4.2135 -4.2135 -4.2128 -4.2128 -4.1247 -4.1247 -4.1213 -4.1213 -2.3256 -2.3256 -2.3255 -2.3255 -0.8794 -0.8794 -0.8790 -0.8790 4.0245 4.0245 4.0278 4.0278 5.4253 5.4253 5.4287 5.4287 6.1759 6.1759 k = 0.5000 0.5810 0.4990 ( 6970 PWs) bands (ev): -12.2782 -12.2782 -12.2780 -12.2780 -12.0891 -12.0891 -12.0889 -12.0889 -6.0866 -6.0866 -6.0809 -6.0809 -5.9256 -5.9256 -5.9226 -5.9226 -5.7973 -5.7973 -5.7930 -5.7930 -5.5810 -5.5810 -5.5727 -5.5727 -5.3436 -5.3436 -5.3428 -5.3428 -5.0948 -5.0948 -5.0939 -5.0939 -4.9616 -4.9616 -4.9602 -4.9602 -4.2101 -4.2101 -4.2091 -4.2091 -4.1257 -4.1257 -4.1217 -4.1217 -2.3409 -2.3409 -2.3408 -2.3408 -0.8847 -0.8847 -0.8843 -0.8843 4.0760 4.0760 4.0799 4.0799 5.4066 5.4066 5.4104 5.4104 6.1911 6.1911 k = 0.5000 0.5595 0.4990 ( 6984 PWs) bands (ev): -12.2821 -12.2821 -12.2819 -12.2819 -12.0930 -12.0930 -12.0928 -12.0928 -6.0826 -6.0826 -6.0765 -6.0765 -5.9236 -5.9236 -5.9199 -5.9199 -5.7975 -5.7975 -5.7929 -5.7929 -5.5803 -5.5803 -5.5711 -5.5711 -5.3410 -5.3410 -5.3402 -5.3402 -5.0792 -5.0792 -5.0782 -5.0782 -4.9606 -4.9606 -4.9590 -4.9590 -4.2063 -4.2063 -4.2050 -4.2050 -4.1266 -4.1266 -4.1220 -4.1220 -2.3571 -2.3571 -2.3570 -2.3570 -0.8903 -0.8903 -0.8899 -0.8899 4.1314 4.1314 4.1358 4.1358 5.3871 5.3871 5.3914 5.3914 6.2061 6.2061 k = 0.5000 0.5380 0.4990 ( 6988 PWs) bands (ev): -12.2861 -12.2861 -12.2860 -12.2860 -12.0971 -12.0971 -12.0969 -12.0969 -6.0785 -6.0785 -6.0721 -6.0721 -5.9213 -5.9213 -5.9169 -5.9169 -5.7978 -5.7978 -5.7926 -5.7926 -5.5795 -5.5795 -5.5695 -5.5695 -5.3385 -5.3385 -5.3378 -5.3378 -5.0623 -5.0623 -5.0611 -5.0611 -4.9595 -4.9595 -4.9577 -4.9577 -4.2023 -4.2023 -4.2006 -4.2006 -4.1274 -4.1274 -4.1221 -4.1221 -2.3742 -2.3742 -2.3740 -2.3740 -0.8961 -0.8961 -0.8958 -0.8958 4.1903 4.1903 4.1953 4.1953 5.3670 5.3670 5.3717 5.3717 6.2207 6.2207 k = 0.5000 0.5165 0.4990 ( 6984 PWs) bands (ev): -12.2904 -12.2904 -12.2902 -12.2902 -12.1013 -12.1013 -12.1011 -12.1011 -6.0745 -6.0745 -6.0678 -6.0678 -5.9187 -5.9187 -5.9135 -5.9135 -5.7979 -5.7979 -5.7923 -5.7923 -5.5788 -5.5788 -5.5678 -5.5678 -5.3363 -5.3363 -5.3356 -5.3356 -5.0442 -5.0442 -5.0428 -5.0428 -4.9584 -4.9584 -4.9562 -4.9562 -4.1982 -4.1982 -4.1960 -4.1960 -4.1283 -4.1283 -4.1221 -4.1221 -2.3920 -2.3920 -2.3917 -2.3917 -0.9023 -0.9023 -0.9019 -0.9019 4.2524 4.2524 4.2581 4.2581 5.3465 5.3465 5.3517 5.3517 6.2348 6.2348 k = 0.5000 0.4950 0.4990 ( 6976 PWs) bands (ev): -12.2948 -12.2948 -12.2946 -12.2946 -12.1057 -12.1057 -12.1055 -12.1055 -6.0707 -6.0707 -6.0638 -6.0638 -5.9160 -5.9160 -5.9099 -5.9099 -5.7980 -5.7980 -5.7918 -5.7918 -5.5780 -5.5780 -5.5661 -5.5661 -5.3342 -5.3342 -5.3336 -5.3336 -5.0251 -5.0251 -5.0234 -5.0234 -4.9571 -4.9571 -4.9545 -4.9545 -4.1939 -4.1939 -4.1911 -4.1911 -4.1290 -4.1290 -4.1219 -4.1219 -2.4103 -2.4103 -2.4100 -2.4100 -0.9086 -0.9086 -0.9082 -0.9082 4.3173 4.3173 4.3237 4.3237 5.3256 5.3256 5.3315 5.3315 6.2481 6.2481 k = 0.5000 0.4734 0.4990 ( 6968 PWs) bands (ev): -12.2993 -12.2993 -12.2991 -12.2991 -12.1102 -12.1102 -12.1100 -12.1100 -6.0671 -6.0671 -6.0600 -6.0600 -5.9131 -5.9131 -5.9059 -5.9059 -5.7980 -5.7980 -5.7913 -5.7913 -5.5772 -5.5772 -5.5644 -5.5644 -5.3324 -5.3324 -5.3319 -5.3319 -5.0054 -5.0054 -5.0031 -5.0031 -4.9556 -4.9556 -4.9524 -4.9524 -4.1896 -4.1896 -4.1860 -4.1860 -4.1296 -4.1296 -4.1213 -4.1213 -2.4291 -2.4291 -2.4287 -2.4287 -0.9151 -0.9151 -0.9147 -0.9147 4.3846 4.3846 4.3919 4.3919 5.3047 5.3047 5.3112 5.3112 6.2605 6.2605 k = 0.5000 0.4519 0.4990 ( 6970 PWs) bands (ev): -12.3038 -12.3038 -12.3037 -12.3037 -12.1148 -12.1148 -12.1146 -12.1146 -6.0637 -6.0637 -6.0565 -6.0565 -5.9100 -5.9100 -5.9017 -5.9017 -5.7979 -5.7979 -5.7906 -5.7906 -5.5764 -5.5764 -5.5627 -5.5627 -5.3308 -5.3308 -5.3303 -5.3303 -4.9861 -4.9861 -4.9826 -4.9826 -4.9535 -4.9535 -4.9490 -4.9490 -4.1855 -4.1855 -4.1809 -4.1809 -4.1299 -4.1299 -4.1204 -4.1204 -2.4482 -2.4482 -2.4478 -2.4478 -0.9217 -0.9217 -0.9213 -0.9213 4.4536 4.4536 4.4620 4.4620 5.2839 5.2839 5.2913 5.2913 6.2719 6.2719 k = 0.5000 0.4304 0.4990 ( 6980 PWs) bands (ev): -12.3085 -12.3085 -12.3083 -12.3083 -12.1195 -12.1195 -12.1193 -12.1193 -6.0605 -6.0605 -6.0533 -6.0533 -5.9068 -5.9068 -5.8973 -5.8973 -5.7977 -5.7977 -5.7899 -5.7899 -5.5757 -5.5757 -5.5610 -5.5610 -5.3295 -5.3295 -5.3290 -5.3290 -4.9700 -4.9700 -4.9648 -4.9648 -4.9480 -4.9480 -4.9418 -4.9418 -4.1816 -4.1816 -4.1759 -4.1759 -4.1299 -4.1299 -4.1190 -4.1190 -2.4676 -2.4676 -2.4671 -2.4671 -0.9284 -0.9284 -0.9280 -0.9280 4.5238 4.5238 4.5334 4.5334 5.2635 5.2635 5.2720 5.2720 6.2823 6.2823 k = 0.5000 0.4089 0.4990 ( 7000 PWs) bands (ev): -12.3132 -12.3132 -12.3130 -12.3130 -12.1242 -12.1242 -12.1240 -12.1240 -6.0577 -6.0577 -6.0504 -6.0504 -5.9036 -5.9036 -5.8928 -5.8928 -5.7974 -5.7974 -5.7890 -5.7890 -5.5750 -5.5750 -5.5593 -5.5593 -5.3283 -5.3283 -5.3278 -5.3278 -4.9609 -4.9609 -4.9572 -4.9572 -4.9317 -4.9317 -4.9270 -4.9270 -4.1780 -4.1780 -4.1712 -4.1712 -4.1294 -4.1294 -4.1170 -4.1170 -2.4870 -2.4870 -2.4864 -2.4864 -0.9351 -0.9351 -0.9347 -0.9347 4.5942 4.5942 4.6055 4.6055 5.2441 5.2441 5.2539 5.2539 6.2916 6.2916 k = 0.5000 0.3874 0.4990 ( 7000 PWs) bands (ev): -12.3178 -12.3178 -12.3176 -12.3176 -12.1288 -12.1288 -12.1286 -12.1286 -6.0551 -6.0551 -6.0478 -6.0478 -5.9004 -5.9004 -5.8882 -5.8882 -5.7970 -5.7970 -5.7879 -5.7879 -5.5742 -5.5742 -5.5576 -5.5576 -5.3273 -5.3273 -5.3268 -5.3268 -4.9569 -4.9569 -4.9549 -4.9549 -4.9097 -4.9097 -4.9067 -4.9067 -4.1748 -4.1748 -4.1669 -4.1669 -4.1281 -4.1281 -4.1143 -4.1143 -2.5064 -2.5064 -2.5057 -2.5057 -0.9418 -0.9418 -0.9414 -0.9414 4.6639 4.6639 4.6772 4.6772 5.2264 5.2264 5.2378 5.2378 6.2998 6.2998 k = 0.5000 0.3658 0.4990 ( 6984 PWs) bands (ev): -12.3224 -12.3224 -12.3222 -12.3222 -12.1334 -12.1334 -12.1332 -12.1332 -6.0527 -6.0527 -6.0455 -6.0455 -5.8971 -5.8971 -5.8837 -5.8837 -5.7963 -5.7963 -5.7867 -5.7867 -5.5734 -5.5734 -5.5558 -5.5558 -5.3264 -5.3264 -5.3259 -5.3259 -4.9547 -4.9547 -4.9535 -4.9535 -4.8866 -4.8866 -4.8843 -4.8843 -4.1722 -4.1722 -4.1634 -4.1634 -4.1259 -4.1259 -4.1109 -4.1109 -2.5257 -2.5257 -2.5249 -2.5249 -0.9484 -0.9484 -0.9480 -0.9480 4.7313 4.7313 4.7469 4.7469 5.2114 5.2114 5.2249 5.2249 6.3070 6.3070 k = 0.5000 0.3443 0.4990 ( 6968 PWs) bands (ev): -12.3269 -12.3269 -12.3267 -12.3267 -12.1379 -12.1379 -12.1377 -12.1377 -6.0506 -6.0506 -6.0435 -6.0435 -5.8940 -5.8940 -5.8792 -5.8792 -5.7955 -5.7955 -5.7854 -5.7854 -5.5726 -5.5726 -5.5541 -5.5541 -5.3256 -5.3256 -5.3251 -5.3251 -4.9532 -4.9532 -4.9524 -4.9524 -4.8631 -4.8631 -4.8613 -4.8613 -4.1701 -4.1701 -4.1608 -4.1608 -4.1227 -4.1227 -4.1068 -4.1068 -2.5446 -2.5446 -2.5437 -2.5437 -0.9549 -0.9549 -0.9545 -0.9545 4.7939 4.7939 4.8125 4.8125 5.2012 5.2012 5.2172 5.2172 6.3131 6.3131 k = 0.5000 0.3228 0.4990 ( 6980 PWs) bands (ev): -12.3313 -12.3313 -12.3311 -12.3311 -12.1423 -12.1423 -12.1421 -12.1421 -6.0488 -6.0488 -6.0417 -6.0417 -5.8911 -5.8911 -5.8750 -5.8750 -5.7946 -5.7946 -5.7840 -5.7840 -5.5719 -5.5719 -5.5524 -5.5524 -5.3249 -5.3249 -5.3245 -5.3245 -4.9520 -4.9520 -4.9515 -4.9515 -4.8397 -4.8397 -4.8382 -4.8382 -4.1686 -4.1686 -4.1591 -4.1591 -4.1186 -4.1186 -4.1021 -4.1021 -2.5632 -2.5632 -2.5622 -2.5622 -0.9612 -0.9612 -0.9609 -0.9609 4.8487 4.8487 4.8702 4.8702 5.1988 5.1988 5.2173 5.2173 6.3182 6.3182 k = 0.5000 0.3013 0.4990 ( 6998 PWs) bands (ev): -12.3356 -12.3356 -12.3354 -12.3354 -12.1466 -12.1466 -12.1464 -12.1464 -6.0472 -6.0472 -6.0402 -6.0402 -5.8883 -5.8883 -5.8711 -5.8711 -5.7935 -5.7935 -5.7825 -5.7825 -5.5712 -5.5712 -5.5508 -5.5508 -5.3244 -5.3244 -5.3240 -5.3240 -4.9511 -4.9511 -4.9507 -4.9507 -4.8166 -4.8166 -4.8153 -4.8153 -4.1675 -4.1675 -4.1582 -4.1582 -4.1137 -4.1137 -4.0970 -4.0970 -2.5813 -2.5813 -2.5802 -2.5802 -0.9673 -0.9673 -0.9671 -0.9671 4.8916 4.8916 4.9154 4.9154 5.2086 5.2086 5.2289 5.2289 6.3223 6.3223 k = 0.5000 0.2798 0.4990 ( 6998 PWs) bands (ev): -12.3397 -12.3397 -12.3395 -12.3395 -12.1507 -12.1507 -12.1506 -12.1506 -6.0458 -6.0458 -6.0389 -6.0389 -5.8857 -5.8857 -5.8674 -5.8674 -5.7922 -5.7922 -5.7809 -5.7809 -5.5704 -5.5704 -5.5492 -5.5492 -5.3240 -5.3240 -5.3235 -5.3235 -4.9503 -4.9503 -4.9500 -4.9500 -4.7938 -4.7938 -4.7927 -4.7927 -4.1668 -4.1668 -4.1578 -4.1578 -4.1082 -4.1082 -4.0915 -4.0915 -2.5987 -2.5987 -2.5975 -2.5975 -0.9732 -0.9732 -0.9730 -0.9730 4.9199 4.9199 4.9438 4.9438 5.2343 5.2343 5.2541 5.2541 6.3256 6.3256 k = 0.5000 0.2582 0.4990 ( 6986 PWs) bands (ev): -12.3436 -12.3436 -12.3434 -12.3434 -12.1546 -12.1546 -12.1545 -12.1545 -6.0446 -6.0446 -6.0378 -6.0378 -5.8834 -5.8834 -5.8641 -5.8641 -5.7907 -5.7907 -5.7793 -5.7793 -5.5697 -5.5697 -5.5476 -5.5476 -5.3235 -5.3235 -5.3230 -5.3230 -4.9497 -4.9497 -4.9494 -4.9494 -4.7718 -4.7718 -4.7708 -4.7708 -4.1664 -4.1664 -4.1578 -4.1578 -4.1025 -4.1025 -4.0859 -4.0859 -2.6155 -2.6155 -2.6141 -2.6141 -0.9789 -0.9789 -0.9786 -0.9786 4.9339 4.9339 4.9559 4.9559 5.2748 5.2748 5.2921 5.2921 6.3281 6.3281 k = 0.5000 0.2367 0.4990 ( 6984 PWs) bands (ev): -12.3473 -12.3473 -12.3471 -12.3471 -12.1583 -12.1583 -12.1582 -12.1582 -6.0436 -6.0436 -6.0369 -6.0369 -5.8813 -5.8813 -5.8611 -5.8611 -5.7891 -5.7891 -5.7776 -5.7776 -5.5690 -5.5690 -5.5461 -5.5461 -5.3232 -5.3232 -5.3227 -5.3227 -4.9491 -4.9491 -4.9489 -4.9489 -4.7506 -4.7506 -4.7498 -4.7498 -4.1662 -4.1662 -4.1580 -4.1580 -4.0967 -4.0967 -4.0802 -4.0802 -2.6313 -2.6313 -2.6299 -2.6299 -0.9842 -0.9842 -0.9839 -0.9839 4.9372 4.9372 4.9566 4.9566 5.3247 5.3247 5.3388 5.3388 6.3297 6.3297 k = 0.5000 0.2152 0.4990 ( 7000 PWs) bands (ev): -12.3508 -12.3508 -12.3506 -12.3506 -12.1618 -12.1618 -12.1616 -12.1616 -6.0427 -6.0427 -6.0361 -6.0361 -5.8794 -5.8794 -5.8585 -5.8585 -5.7875 -5.7875 -5.7760 -5.7760 -5.5683 -5.5683 -5.5447 -5.5447 -5.3229 -5.3229 -5.3224 -5.3224 -4.9486 -4.9486 -4.9484 -4.9484 -4.7305 -4.7305 -4.7298 -4.7298 -4.1663 -4.1663 -4.1584 -4.1584 -4.0911 -4.0911 -4.0745 -4.0745 -2.6463 -2.6463 -2.6447 -2.6447 -0.9891 -0.9891 -0.9889 -0.9889 4.9336 4.9336 4.9506 4.9506 5.3785 5.3785 5.3895 5.3895 6.3307 6.3307 k = 0.5000 0.1937 0.4990 ( 6980 PWs) bands (ev): -12.3540 -12.3540 -12.3538 -12.3538 -12.1650 -12.1650 -12.1648 -12.1648 -6.0419 -6.0419 -6.0354 -6.0354 -5.8777 -5.8777 -5.8563 -5.8563 -5.7858 -5.7858 -5.7744 -5.7744 -5.5676 -5.5676 -5.5433 -5.5433 -5.3227 -5.3227 -5.3221 -5.3221 -4.9482 -4.9482 -4.9480 -4.9480 -4.7116 -4.7116 -4.7110 -4.7110 -4.1664 -4.1664 -4.1589 -4.1589 -4.0856 -4.0856 -4.0691 -4.0691 -2.6602 -2.6602 -2.6585 -2.6585 -0.9937 -0.9937 -0.9935 -0.9935 4.9263 4.9263 4.9413 4.9413 5.4324 5.4324 5.4407 5.4407 6.3310 6.3310 k = 0.5000 0.1722 0.4990 ( 6984 PWs) bands (ev): -12.3569 -12.3569 -12.3567 -12.3567 -12.1679 -12.1679 -12.1678 -12.1678 -6.0413 -6.0413 -6.0349 -6.0349 -5.8763 -5.8763 -5.8544 -5.8544 -5.7841 -5.7841 -5.7729 -5.7729 -5.5670 -5.5670 -5.5420 -5.5420 -5.3225 -5.3225 -5.3219 -5.3219 -4.9478 -4.9478 -4.9476 -4.9476 -4.6941 -4.6941 -4.6936 -4.6936 -4.1665 -4.1665 -4.1594 -4.1594 -4.0804 -4.0804 -4.0639 -4.0639 -2.6729 -2.6729 -2.6711 -2.6711 -0.9979 -0.9979 -0.9977 -0.9977 4.9171 4.9171 4.9306 4.9306 5.4837 5.4837 5.4899 5.4899 6.3307 6.3307 k = 0.5000 0.1506 0.4990 ( 6980 PWs) bands (ev): -12.3595 -12.3595 -12.3594 -12.3594 -12.1705 -12.1705 -12.1704 -12.1704 -6.0408 -6.0408 -6.0344 -6.0344 -5.8750 -5.8750 -5.8528 -5.8528 -5.7825 -5.7825 -5.7715 -5.7715 -5.5665 -5.5665 -5.5409 -5.5409 -5.3223 -5.3223 -5.3218 -5.3218 -4.9476 -4.9476 -4.9474 -4.9474 -4.6782 -4.6782 -4.6778 -4.6778 -4.1668 -4.1668 -4.1598 -4.1598 -4.0757 -4.0757 -4.0592 -4.0592 -2.6844 -2.6844 -2.6825 -2.6825 -1.0017 -1.0017 -1.0015 -1.0015 4.9074 4.9074 4.9197 4.9197 5.5308 5.5308 5.5352 5.5352 6.3297 6.3299 k = 0.5000 0.1291 0.4990 ( 6982 PWs) bands (ev): -12.3618 -12.3618 -12.3617 -12.3617 -12.1729 -12.1729 -12.1727 -12.1727 -6.0403 -6.0403 -6.0340 -6.0340 -5.8740 -5.8740 -5.8515 -5.8515 -5.7810 -5.7810 -5.7702 -5.7702 -5.5660 -5.5660 -5.5398 -5.5398 -5.3222 -5.3222 -5.3216 -5.3216 -4.9473 -4.9473 -4.9471 -4.9471 -4.6641 -4.6641 -4.6638 -4.6638 -4.1670 -4.1670 -4.1603 -4.1603 -4.0714 -4.0714 -4.0549 -4.0549 -2.6945 -2.6945 -2.6925 -2.6925 -1.0050 -1.0050 -1.0048 -1.0048 4.8979 4.8979 4.9093 4.9093 5.5726 5.5726 5.5756 5.5756 6.3274 6.3276 k = 0.5000 0.1076 0.4990 ( 6984 PWs) bands (ev): -12.3638 -12.3638 -12.3636 -12.3636 -12.1748 -12.1748 -12.1747 -12.1747 -6.0400 -6.0400 -6.0338 -6.0338 -5.8732 -5.8732 -5.8504 -5.8504 -5.7797 -5.7797 -5.7691 -5.7691 -5.5656 -5.5656 -5.5389 -5.5389 -5.3221 -5.3221 -5.3215 -5.3215 -4.9471 -4.9471 -4.9469 -4.9469 -4.6519 -4.6519 -4.6516 -4.6516 -4.1672 -4.1672 -4.1607 -4.1607 -4.0677 -4.0677 -4.0511 -4.0511 -2.7032 -2.7032 -2.7012 -2.7012 -1.0078 -1.0078 -1.0076 -1.0076 4.8892 4.8892 4.8999 4.8999 5.6084 5.6084 5.6103 5.6103 6.3250 6.3250 k = 0.5000 0.0861 0.4990 ( 6988 PWs) bands (ev): -12.3655 -12.3655 -12.3653 -12.3653 -12.1765 -12.1765 -12.1763 -12.1763 -6.0397 -6.0397 -6.0335 -6.0335 -5.8725 -5.8725 -5.8496 -5.8496 -5.7785 -5.7785 -5.7681 -5.7681 -5.5652 -5.5652 -5.5382 -5.5382 -5.3220 -5.3220 -5.3214 -5.3214 -4.9470 -4.9470 -4.9468 -4.9468 -4.6417 -4.6417 -4.6415 -4.6415 -4.1674 -4.1674 -4.1611 -4.1611 -4.0647 -4.0647 -4.0480 -4.0480 -2.7105 -2.7105 -2.7083 -2.7083 -1.0101 -1.0101 -1.0100 -1.0100 4.8817 4.8817 4.8919 4.8919 5.6378 5.6378 5.6388 5.6388 6.3226 6.3227 k = 0.5000 0.0646 0.4990 ( 6988 PWs) bands (ev): -12.3667 -12.3667 -12.3666 -12.3666 -12.1778 -12.1778 -12.1776 -12.1776 -6.0395 -6.0395 -6.0334 -6.0334 -5.8720 -5.8720 -5.8490 -5.8490 -5.7776 -5.7776 -5.7674 -5.7674 -5.5649 -5.5649 -5.5376 -5.5376 -5.3220 -5.3220 -5.3213 -5.3213 -4.9469 -4.9469 -4.9467 -4.9467 -4.6337 -4.6337 -4.6335 -4.6335 -4.1676 -4.1676 -4.1614 -4.1614 -4.0622 -4.0622 -4.0455 -4.0455 -2.7162 -2.7162 -2.7140 -2.7140 -1.0120 -1.0120 -1.0118 -1.0118 4.8756 4.8756 4.8854 4.8854 5.6606 5.6606 5.6610 5.6610 6.3206 6.3206 k = 0.5000 0.0430 0.4990 ( 7002 PWs) bands (ev): -12.3677 -12.3677 -12.3675 -12.3675 -12.1787 -12.1787 -12.1785 -12.1785 -6.0394 -6.0394 -6.0333 -6.0333 -5.8716 -5.8716 -5.8486 -5.8486 -5.7770 -5.7770 -5.7669 -5.7669 -5.5647 -5.5647 -5.5372 -5.5372 -5.3219 -5.3219 -5.3213 -5.3213 -4.9468 -4.9468 -4.9466 -4.9466 -4.6279 -4.6279 -4.6277 -4.6277 -4.1678 -4.1678 -4.1616 -4.1616 -4.0605 -4.0605 -4.0438 -4.0438 -2.7203 -2.7203 -2.7181 -2.7181 -1.0133 -1.0133 -1.0131 -1.0131 4.8711 4.8711 4.8807 4.8807 5.6767 5.6767 5.6768 5.6768 6.3190 6.3190 k = 0.5000 0.0215 0.4990 ( 6996 PWs) bands (ev): -12.3682 -12.3682 -12.3680 -12.3680 -12.1793 -12.1793 -12.1791 -12.1791 -6.0393 -6.0393 -6.0332 -6.0332 -5.8714 -5.8714 -5.8484 -5.8484 -5.7765 -5.7765 -5.7665 -5.7665 -5.5646 -5.5646 -5.5369 -5.5369 -5.3219 -5.3219 -5.3213 -5.3213 -4.9468 -4.9468 -4.9466 -4.9466 -4.6243 -4.6243 -4.6242 -4.6242 -4.1678 -4.1678 -4.1617 -4.1617 -4.0594 -4.0594 -4.0426 -4.0426 -2.7228 -2.7228 -2.7205 -2.7205 -1.0141 -1.0141 -1.0139 -1.0139 4.8684 4.8684 4.8778 4.8778 5.6861 5.6861 5.6865 5.6865 6.3180 6.3180 k = 0.5000-0.0000 0.4990 ( 6996 PWs) bands (ev): -12.3684 -12.3684 -12.3682 -12.3682 -12.1794 -12.1794 -12.1793 -12.1793 -6.0393 -6.0393 -6.0331 -6.0331 -5.8713 -5.8713 -5.8483 -5.8483 -5.7764 -5.7764 -5.7664 -5.7664 -5.5645 -5.5645 -5.5369 -5.5369 -5.3219 -5.3219 -5.3213 -5.3213 -4.9468 -4.9468 -4.9465 -4.9465 -4.6232 -4.6232 -4.6230 -4.6230 -4.1679 -4.1679 -4.1618 -4.1618 -4.0590 -4.0590 -4.0423 -4.0423 -2.7236 -2.7236 -2.7213 -2.7213 -1.0144 -1.0144 -1.0142 -1.0142 4.8674 4.8674 4.8769 4.8769 5.6893 5.6893 5.6897 5.6897 6.3176 6.3176 k = 0.5000-0.0000 0.4990 ( 6996 PWs) bands (ev): -12.3684 -12.3684 -12.3682 -12.3682 -12.1794 -12.1794 -12.1793 -12.1793 -6.0393 -6.0393 -6.0331 -6.0331 -5.8713 -5.8713 -5.8483 -5.8483 -5.7764 -5.7764 -5.7664 -5.7664 -5.5645 -5.5645 -5.5369 -5.5369 -5.3219 -5.3219 -5.3213 -5.3213 -4.9468 -4.9468 -4.9465 -4.9465 -4.6232 -4.6232 -4.6230 -4.6230 -4.1679 -4.1679 -4.1618 -4.1618 -4.0590 -4.0590 -4.0423 -4.0423 -2.7236 -2.7236 -2.7213 -2.7213 -1.0144 -1.0144 -1.0142 -1.0142 4.8674 4.8674 4.8769 4.8769 5.6893 5.6893 5.6897 5.6897 6.3176 6.3176 k = 0.5000-0.0000 0.4773 ( 6990 PWs) bands (ev): -12.3688 -12.3688 -12.3686 -12.3686 -12.1790 -12.1790 -12.1788 -12.1788 -6.0393 -6.0393 -6.0332 -6.0332 -5.8714 -5.8714 -5.8484 -5.8484 -5.7764 -5.7764 -5.7665 -5.7665 -5.5646 -5.5646 -5.5370 -5.5370 -5.3220 -5.3220 -5.3213 -5.3213 -4.9464 -4.9464 -4.9462 -4.9462 -4.6231 -4.6231 -4.6230 -4.6230 -4.1680 -4.1680 -4.1619 -4.1619 -4.0590 -4.0590 -4.0423 -4.0423 -2.7243 -2.7243 -2.7220 -2.7220 -1.0132 -1.0132 -1.0130 -1.0130 4.8626 4.8626 4.8719 4.8719 5.6911 5.6911 5.6916 5.6916 6.3200 6.3200 k = 0.5000-0.0000 0.4556 ( 6998 PWs) bands (ev): -12.3700 -12.3700 -12.3698 -12.3698 -12.1777 -12.1777 -12.1775 -12.1775 -6.0394 -6.0394 -6.0334 -6.0334 -5.8716 -5.8716 -5.8487 -5.8487 -5.7765 -5.7765 -5.7666 -5.7666 -5.5647 -5.5647 -5.5373 -5.5373 -5.3221 -5.3221 -5.3215 -5.3215 -4.9454 -4.9454 -4.9452 -4.9452 -4.6230 -4.6230 -4.6228 -4.6228 -4.1682 -4.1682 -4.1622 -4.1622 -4.0589 -4.0589 -4.0423 -4.0423 -2.7263 -2.7263 -2.7240 -2.7240 -1.0098 -1.0098 -1.0096 -1.0096 4.8483 4.8483 4.8573 4.8573 5.6964 5.6964 5.6970 5.6970 6.3270 6.3270 k = 0.5000-0.0000 0.4339 ( 7004 PWs) bands (ev): -12.3719 -12.3719 -12.3717 -12.3717 -12.1756 -12.1756 -12.1755 -12.1755 -6.0396 -6.0396 -6.0336 -6.0336 -5.8720 -5.8720 -5.8493 -5.8493 -5.7767 -5.7767 -5.7669 -5.7669 -5.5649 -5.5649 -5.5378 -5.5378 -5.3224 -5.3224 -5.3217 -5.3217 -4.9437 -4.9437 -4.9435 -4.9435 -4.6227 -4.6227 -4.6225 -4.6225 -4.1686 -4.1686 -4.1628 -4.1628 -4.0587 -4.0587 -4.0424 -4.0424 -2.7296 -2.7296 -2.7274 -2.7274 -1.0042 -1.0042 -1.0040 -1.0040 4.8256 4.8256 4.8342 4.8342 5.7043 5.7043 5.7051 5.7051 6.3385 6.3385 k = 0.5000-0.0000 0.4122 ( 7004 PWs) bands (ev): -12.3745 -12.3745 -12.3743 -12.3743 -12.1728 -12.1728 -12.1727 -12.1727 -6.0398 -6.0398 -6.0340 -6.0340 -5.8725 -5.8725 -5.8501 -5.8501 -5.7769 -5.7769 -5.7672 -5.7672 -5.5651 -5.5651 -5.5384 -5.5384 -5.3227 -5.3227 -5.3220 -5.3220 -4.9413 -4.9413 -4.9412 -4.9412 -4.6223 -4.6223 -4.6222 -4.6222 -4.1692 -4.1692 -4.1635 -4.1635 -4.0585 -4.0585 -4.0425 -4.0425 -2.7341 -2.7341 -2.7319 -2.7319 -0.9964 -0.9964 -0.9963 -0.9963 4.7957 4.7957 4.8037 4.8037 5.7138 5.7138 5.7148 5.7148 6.3541 6.3541 k = 0.5000-0.0000 0.3905 ( 6992 PWs) bands (ev): -12.3776 -12.3776 -12.3774 -12.3774 -12.1694 -12.1694 -12.1692 -12.1692 -6.0401 -6.0401 -6.0344 -6.0344 -5.8731 -5.8731 -5.8511 -5.8511 -5.7771 -5.7771 -5.7676 -5.7676 -5.5654 -5.5654 -5.5392 -5.5392 -5.3231 -5.3231 -5.3224 -5.3224 -4.9384 -4.9384 -4.9383 -4.9383 -4.6219 -4.6219 -4.6217 -4.6217 -4.1699 -4.1699 -4.1644 -4.1644 -4.0582 -4.0582 -4.0427 -4.0427 -2.7397 -2.7397 -2.7375 -2.7375 -0.9868 -0.9868 -0.9866 -0.9866 4.7600 4.7600 4.7673 4.7673 5.7239 5.7239 5.7251 5.7251 6.3732 6.3732 k = 0.5000-0.0000 0.3688 ( 6980 PWs) bands (ev): -12.3811 -12.3811 -12.3810 -12.3810 -12.1654 -12.1654 -12.1653 -12.1653 -6.0404 -6.0404 -6.0349 -6.0349 -5.8738 -5.8738 -5.8523 -5.8523 -5.7773 -5.7773 -5.7680 -5.7680 -5.5658 -5.5658 -5.5402 -5.5402 -5.3236 -5.3236 -5.3229 -5.3229 -4.9349 -4.9349 -4.9348 -4.9348 -4.6213 -4.6213 -4.6211 -4.6211 -4.1708 -4.1708 -4.1655 -4.1655 -4.0578 -4.0578 -4.0428 -4.0428 -2.7463 -2.7463 -2.7442 -2.7442 -0.9754 -0.9754 -0.9752 -0.9752 4.7199 4.7199 4.7267 4.7267 5.7336 5.7336 5.7350 5.7350 6.3951 6.3951 k = 0.5000-0.0000 0.3471 ( 6994 PWs) bands (ev): -12.3850 -12.3850 -12.3849 -12.3849 -12.1611 -12.1611 -12.1610 -12.1610 -6.0408 -6.0408 -6.0356 -6.0356 -5.8747 -5.8747 -5.8537 -5.8537 -5.7775 -5.7775 -5.7685 -5.7685 -5.5662 -5.5662 -5.5413 -5.5413 -5.3242 -5.3242 -5.3235 -5.3235 -4.9311 -4.9311 -4.9310 -4.9310 -4.6208 -4.6208 -4.6205 -4.6205 -4.1718 -4.1718 -4.1668 -4.1668 -4.0574 -4.0574 -4.0430 -4.0430 -2.7536 -2.7536 -2.7516 -2.7516 -0.9626 -0.9626 -0.9624 -0.9624 4.6769 4.6769 4.6830 4.6830 5.7423 5.7423 5.7438 5.7438 6.4186 6.4186 k = 0.5000-0.0000 0.3254 ( 6998 PWs) bands (ev): -12.3892 -12.3892 -12.3890 -12.3890 -12.1565 -12.1565 -12.1564 -12.1564 -6.0413 -6.0413 -6.0364 -6.0364 -5.8756 -5.8756 -5.8552 -5.8552 -5.7777 -5.7777 -5.7690 -5.7690 -5.5666 -5.5666 -5.5426 -5.5426 -5.3249 -5.3249 -5.3241 -5.3241 -4.9269 -4.9269 -4.9268 -4.9268 -4.6201 -4.6201 -4.6198 -4.6198 -4.1729 -4.1729 -4.1683 -4.1683 -4.0569 -4.0569 -4.0431 -4.0431 -2.7616 -2.7616 -2.7597 -2.7597 -0.9485 -0.9485 -0.9483 -0.9483 4.6319 4.6319 4.6375 4.6375 5.7497 5.7497 5.7512 5.7512 6.4426 6.4426 k = 0.5000-0.0000 0.3037 ( 7000 PWs) bands (ev): -12.3934 -12.3934 -12.3933 -12.3933 -12.1518 -12.1518 -12.1517 -12.1517 -6.0418 -6.0418 -6.0372 -6.0372 -5.8765 -5.8765 -5.8569 -5.8569 -5.7778 -5.7778 -5.7694 -5.7694 -5.5670 -5.5670 -5.5439 -5.5439 -5.3255 -5.3255 -5.3248 -5.3248 -4.9224 -4.9224 -4.9222 -4.9222 -4.6193 -4.6193 -4.6190 -4.6190 -4.1742 -4.1742 -4.1698 -4.1698 -4.0564 -4.0564 -4.0433 -4.0433 -2.7701 -2.7701 -2.7683 -2.7683 -0.9334 -0.9334 -0.9332 -0.9332 4.5862 4.5862 4.5912 4.5912 5.7555 5.7555 5.7570 5.7570 6.4657 6.4657 k = 0.5000-0.0000 0.2820 ( 7002 PWs) bands (ev): -12.3977 -12.3977 -12.3976 -12.3976 -12.1470 -12.1470 -12.1468 -12.1468 -6.0424 -6.0424 -6.0381 -6.0381 -5.8774 -5.8774 -5.8588 -5.8588 -5.7778 -5.7778 -5.7699 -5.7699 -5.5673 -5.5673 -5.5454 -5.5454 -5.3262 -5.3262 -5.3254 -5.3254 -4.9177 -4.9177 -4.9176 -4.9176 -4.6185 -4.6185 -4.6182 -4.6182 -4.1755 -4.1755 -4.1715 -4.1715 -4.0558 -4.0558 -4.0435 -4.0435 -2.7789 -2.7789 -2.7771 -2.7771 -0.9177 -0.9177 -0.9175 -0.9175 4.5405 4.5405 4.5449 4.5449 5.7597 5.7597 5.7612 5.7612 6.4866 6.4866 k = 0.5000-0.0000 0.2603 ( 7012 PWs) bands (ev): -12.4020 -12.4020 -12.4019 -12.4019 -12.1422 -12.1422 -12.1421 -12.1421 -6.0430 -6.0430 -6.0390 -6.0390 -5.8783 -5.8783 -5.8607 -5.8607 -5.7779 -5.7779 -5.7704 -5.7704 -5.5677 -5.5677 -5.5469 -5.5469 -5.3269 -5.3269 -5.3262 -5.3262 -4.9130 -4.9130 -4.9128 -4.9128 -4.6177 -4.6177 -4.6174 -4.6174 -4.1769 -4.1769 -4.1732 -4.1732 -4.0552 -4.0552 -4.0437 -4.0437 -2.7878 -2.7878 -2.7862 -2.7862 -0.9016 -0.9016 -0.9014 -0.9014 4.4955 4.4955 4.4995 4.4995 5.7624 5.7624 5.7638 5.7638 6.5041 6.5041 k = 0.5000-0.0000 0.2386 ( 7006 PWs) bands (ev): -12.4061 -12.4061 -12.4060 -12.4060 -12.1375 -12.1375 -12.1374 -12.1374 -6.0437 -6.0437 -6.0400 -6.0400 -5.8792 -5.8792 -5.8626 -5.8626 -5.7778 -5.7778 -5.7708 -5.7708 -5.5680 -5.5680 -5.5485 -5.5485 -5.3276 -5.3276 -5.3269 -5.3269 -4.9082 -4.9082 -4.9080 -4.9080 -4.6169 -4.6169 -4.6165 -4.6165 -4.1783 -4.1783 -4.1749 -4.1749 -4.0546 -4.0546 -4.0439 -4.0439 -2.7967 -2.7967 -2.7951 -2.7951 -0.8854 -0.8854 -0.8852 -0.8852 4.4520 4.4520 4.4555 4.4555 5.7638 5.7638 5.7652 5.7652 6.5176 6.5176 k = 0.5000-0.0000 0.2169 ( 7010 PWs) bands (ev): -12.4101 -12.4101 -12.4100 -12.4100 -12.1330 -12.1330 -12.1329 -12.1329 -6.0444 -6.0444 -6.0410 -6.0410 -5.8800 -5.8800 -5.8646 -5.8646 -5.7776 -5.7776 -5.7712 -5.7712 -5.5682 -5.5682 -5.5501 -5.5501 -5.3283 -5.3283 -5.3276 -5.3276 -4.9035 -4.9035 -4.9033 -4.9033 -4.6160 -4.6160 -4.6156 -4.6156 -4.1797 -4.1797 -4.1767 -4.1767 -4.0539 -4.0539 -4.0441 -4.0441 -2.8054 -2.8054 -2.8039 -2.8039 -0.8694 -0.8694 -0.8692 -0.8692 4.4105 4.4105 4.4136 4.4136 5.7641 5.7641 5.7654 5.7654 6.5269 6.5269 k = 0.5000-0.0000 0.1953 ( 7010 PWs) bands (ev): -12.4138 -12.4138 -12.4137 -12.4137 -12.1287 -12.1287 -12.1286 -12.1286 -6.0450 -6.0450 -6.0420 -6.0420 -5.8807 -5.8807 -5.8666 -5.8666 -5.7774 -5.7774 -5.7716 -5.7716 -5.5683 -5.5683 -5.5517 -5.5517 -5.3290 -5.3290 -5.3282 -5.3282 -4.8990 -4.8990 -4.8987 -4.8987 -4.6151 -4.6151 -4.6147 -4.6147 -4.1811 -4.1811 -4.1785 -4.1785 -4.0532 -4.0532 -4.0444 -4.0444 -2.8137 -2.8137 -2.8124 -2.8124 -0.8539 -0.8539 -0.8537 -0.8537 4.3715 4.3715 4.3742 4.3742 5.7636 5.7636 5.7648 5.7648 6.5328 6.5328 k = 0.5000-0.0000 0.1736 ( 6996 PWs) bands (ev): -12.4173 -12.4173 -12.4172 -12.4172 -12.1248 -12.1248 -12.1247 -12.1247 -6.0457 -6.0457 -6.0430 -6.0430 -5.8812 -5.8812 -5.8685 -5.8685 -5.7771 -5.7771 -5.7719 -5.7719 -5.5683 -5.5683 -5.5533 -5.5533 -5.3296 -5.3296 -5.3289 -5.3289 -4.8947 -4.8947 -4.8944 -4.8944 -4.6143 -4.6143 -4.6139 -4.6139 -4.1824 -4.1824 -4.1801 -4.1801 -4.0525 -4.0525 -4.0446 -4.0446 -2.8215 -2.8215 -2.8203 -2.8203 -0.8392 -0.8392 -0.8390 -0.8390 4.3355 4.3355 4.3378 4.3378 5.7624 5.7624 5.7635 5.7635 6.5360 6.5360 k = 0.5000-0.0000 0.1519 ( 6986 PWs) bands (ev): -12.4204 -12.4204 -12.4203 -12.4203 -12.1212 -12.1212 -12.1210 -12.1210 -6.0463 -6.0463 -6.0440 -6.0440 -5.8817 -5.8817 -5.8703 -5.8703 -5.7768 -5.7768 -5.7722 -5.7722 -5.5683 -5.5683 -5.5549 -5.5549 -5.3302 -5.3302 -5.3295 -5.3295 -4.8907 -4.8907 -4.8904 -4.8904 -4.6135 -4.6135 -4.6131 -4.6131 -4.1837 -4.1837 -4.1817 -4.1817 -4.0518 -4.0518 -4.0448 -4.0448 -2.8287 -2.8287 -2.8277 -2.8277 -0.8256 -0.8256 -0.8254 -0.8254 4.3028 4.3028 4.3048 4.3048 5.7608 5.7608 5.7617 5.7617 6.5373 6.5373 k = 0.5000-0.0000 0.1302 ( 6990 PWs) bands (ev): -12.4232 -12.4232 -12.4231 -12.4231 -12.1180 -12.1180 -12.1178 -12.1178 -6.0469 -6.0469 -6.0449 -6.0449 -5.8820 -5.8820 -5.8721 -5.8721 -5.7765 -5.7765 -5.7725 -5.7725 -5.5681 -5.5681 -5.5565 -5.5565 -5.3307 -5.3307 -5.3300 -5.3300 -4.8872 -4.8872 -4.8869 -4.8869 -4.6127 -4.6127 -4.6124 -4.6124 -4.1848 -4.1848 -4.1832 -4.1832 -4.0511 -4.0511 -4.0451 -4.0451 -2.8352 -2.8352 -2.8342 -2.8342 -0.8132 -0.8132 -0.8130 -0.8130 4.2738 4.2738 4.2755 4.2755 5.7590 5.7590 5.7598 5.7598 6.5376 6.5376 k = 0.5000-0.0000 0.1085 ( 6984 PWs) bands (ev): -12.4256 -12.4256 -12.4255 -12.4255 -12.1152 -12.1152 -12.1151 -12.1151 -6.0474 -6.0474 -6.0457 -6.0457 -5.8821 -5.8821 -5.8738 -5.8738 -5.7761 -5.7761 -5.7728 -5.7728 -5.5678 -5.5678 -5.5580 -5.5580 -5.3311 -5.3311 -5.3305 -5.3305 -4.8840 -4.8840 -4.8838 -4.8838 -4.6120 -4.6120 -4.6117 -4.6117 -4.1858 -4.1858 -4.1845 -4.1845 -4.0504 -4.0504 -4.0454 -4.0454 -2.8408 -2.8408 -2.8400 -2.8400 -0.8023 -0.8023 -0.8022 -0.8022 4.2488 4.2488 4.2502 4.2502 5.7571 5.7571 5.7578 5.7578 6.5373 6.5373 k = 0.5000-0.0000 0.0868 ( 6984 PWs) bands (ev): -12.4276 -12.4276 -12.4275 -12.4275 -12.1129 -12.1129 -12.1127 -12.1127 -6.0478 -6.0478 -6.0465 -6.0465 -5.8820 -5.8820 -5.8753 -5.8753 -5.7758 -5.7758 -5.7731 -5.7731 -5.5674 -5.5674 -5.5595 -5.5595 -5.3315 -5.3315 -5.3309 -5.3309 -4.8814 -4.8814 -4.8812 -4.8812 -4.6115 -4.6115 -4.6112 -4.6112 -4.1867 -4.1867 -4.1856 -4.1856 -4.0497 -4.0497 -4.0457 -4.0457 -2.8455 -2.8455 -2.8449 -2.8449 -0.7932 -0.7932 -0.7930 -0.7930 4.2281 4.2281 4.2291 4.2291 5.7554 5.7554 5.7560 5.7560 6.5368 6.5368 k = 0.5000-0.0000 0.0651 ( 6984 PWs) bands (ev): -12.4292 -12.4292 -12.4291 -12.4291 -12.1110 -12.1110 -12.1109 -12.1109 -6.0481 -6.0481 -6.0471 -6.0471 -5.8818 -5.8818 -5.8768 -5.8768 -5.7754 -5.7754 -5.7734 -5.7734 -5.5668 -5.5668 -5.5609 -5.5609 -5.3318 -5.3318 -5.3313 -5.3313 -4.8793 -4.8793 -4.8791 -4.8791 -4.6110 -4.6110 -4.6107 -4.6107 -4.1873 -4.1873 -4.1865 -4.1865 -4.0491 -4.0491 -4.0461 -4.0461 -2.8492 -2.8492 -2.8487 -2.8487 -0.7859 -0.7859 -0.7857 -0.7857 4.2117 4.2117 4.2125 4.2125 5.7539 5.7539 5.7544 5.7544 6.5364 6.5364 k = 0.5000-0.0000 0.0434 ( 6982 PWs) bands (ev): -12.4303 -12.4303 -12.4302 -12.4302 -12.1097 -12.1097 -12.1096 -12.1096 -6.0483 -6.0483 -6.0476 -6.0476 -5.8814 -5.8814 -5.8780 -5.8780 -5.7750 -5.7750 -5.7737 -5.7737 -5.5661 -5.5661 -5.5621 -5.5621 -5.3320 -5.3320 -5.3315 -5.3315 -4.8778 -4.8778 -4.8776 -4.8776 -4.6106 -4.6106 -4.6104 -4.6104 -4.1878 -4.1878 -4.1873 -4.1873 -4.0485 -4.0485 -4.0465 -4.0465 -2.8519 -2.8519 -2.8515 -2.8515 -0.7806 -0.7806 -0.7804 -0.7804 4.2000 4.2000 4.2005 4.2005 5.7528 5.7528 5.7531 5.7531 6.5362 6.5362 k = 0.5000-0.0000 0.0217 ( 6974 PWs) bands (ev): -12.4310 -12.4310 -12.4309 -12.4309 -12.1089 -12.1089 -12.1088 -12.1088 -6.0484 -6.0484 -6.0479 -6.0479 -5.8808 -5.8808 -5.8791 -5.8791 -5.7747 -5.7747 -5.7740 -5.7740 -5.5653 -5.5653 -5.5633 -5.5633 -5.3321 -5.3321 -5.3317 -5.3317 -4.8768 -4.8768 -4.8767 -4.8767 -4.6104 -4.6104 -4.6102 -4.6102 -4.1880 -4.1880 -4.1877 -4.1877 -4.0479 -4.0479 -4.0469 -4.0469 -2.8534 -2.8534 -2.8533 -2.8533 -0.7773 -0.7773 -0.7772 -0.7772 4.1929 4.1929 4.1932 4.1932 5.7522 5.7522 5.7523 5.7523 6.5363 6.5363 k = 0.5000-0.0000-0.0000 ( 6972 PWs) bands (ev): -12.4312 -12.4312 -12.4311 -12.4311 -12.1086 -12.1086 -12.1085 -12.1085 -6.0484 -6.0484 -6.0481 -6.0481 -5.8802 -5.8802 -5.8799 -5.8799 -5.7744 -5.7744 -5.7742 -5.7742 -5.5645 -5.5645 -5.5642 -5.5642 -5.3321 -5.3321 -5.3317 -5.3317 -4.8765 -4.8765 -4.8764 -4.8764 -4.6103 -4.6103 -4.6102 -4.6102 -4.1880 -4.1880 -4.1880 -4.1880 -4.0474 -4.0474 -4.0474 -4.0474 -2.8539 -2.8539 -2.8539 -2.8539 -0.7763 -0.7763 -0.7761 -0.7761 4.1906 4.1906 4.1907 4.1907 5.7520 5.7520 5.7520 5.7520 6.5368 6.5368 k = 0.0000 0.0000 0.4990 ( 6968 PWs) bands (ev): -12.4333 -12.4333 -12.4332 -12.4332 -12.1063 -12.1063 -12.1062 -12.1062 -6.0481 -6.0481 -6.0478 -6.0478 -5.8798 -5.8798 -5.8795 -5.8795 -5.7737 -5.7737 -5.7734 -5.7734 -5.5649 -5.5649 -5.5646 -5.5646 -5.3321 -5.3321 -5.3317 -5.3317 -4.8770 -4.8770 -4.8768 -4.8768 -4.6046 -4.6046 -4.6045 -4.6045 -4.1884 -4.1884 -4.1883 -4.1883 -4.0534 -4.0534 -4.0534 -4.0534 -2.8622 -2.8622 -2.8622 -2.8622 -0.7712 -0.7712 -0.7711 -0.7711 4.1726 4.1726 4.1727 4.1727 5.8321 5.8321 5.8321 5.8321 6.7386 6.7386 k = 0.0217-0.0000 0.4990 ( 6976 PWs) bands (ev): -12.4330 -12.4330 -12.4329 -12.4329 -12.1066 -12.1066 -12.1065 -12.1065 -6.0481 -6.0481 -6.0476 -6.0476 -5.8802 -5.8802 -5.8789 -5.8789 -5.7737 -5.7737 -5.7734 -5.7734 -5.5658 -5.5658 -5.5636 -5.5636 -5.3320 -5.3320 -5.3316 -5.3316 -4.8773 -4.8773 -4.8771 -4.8771 -4.6048 -4.6048 -4.6045 -4.6045 -4.1887 -4.1887 -4.1878 -4.1878 -4.0541 -4.0541 -4.0527 -4.0527 -2.8617 -2.8617 -2.8615 -2.8615 -0.7723 -0.7723 -0.7722 -0.7722 4.1750 4.1750 4.1752 4.1752 5.8313 5.8313 5.8322 5.8322 6.7370 6.7370 k = 0.0435-0.0000 0.4990 ( 6972 PWs) bands (ev): -12.4323 -12.4323 -12.4322 -12.4322 -12.1074 -12.1074 -12.1073 -12.1073 -6.0481 -6.0481 -6.0472 -6.0472 -5.8806 -5.8806 -5.8780 -5.8780 -5.7738 -5.7738 -5.7733 -5.7733 -5.5667 -5.5667 -5.5623 -5.5623 -5.3319 -5.3319 -5.3314 -5.3314 -4.8782 -4.8782 -4.8780 -4.8780 -4.6051 -4.6051 -4.6048 -4.6048 -4.1887 -4.1887 -4.1869 -4.1869 -4.0548 -4.0548 -4.0519 -4.0519 -2.8600 -2.8600 -2.8597 -2.8597 -0.7756 -0.7756 -0.7755 -0.7755 4.1823 4.1823 4.1827 4.1827 5.8300 5.8300 5.8318 5.8318 6.7332 6.7332 k = 0.0652-0.0000 0.4990 ( 6980 PWs) bands (ev): -12.4312 -12.4312 -12.4311 -12.4311 -12.1088 -12.1088 -12.1087 -12.1087 -6.0479 -6.0479 -6.0467 -6.0467 -5.8808 -5.8808 -5.8770 -5.8770 -5.7740 -5.7740 -5.7733 -5.7733 -5.5675 -5.5675 -5.5610 -5.5610 -5.3318 -5.3318 -5.3312 -5.3312 -4.8797 -4.8797 -4.8795 -4.8795 -4.6056 -4.6056 -4.6052 -4.6052 -4.1886 -4.1886 -4.1859 -4.1859 -4.0555 -4.0555 -4.0512 -4.0512 -2.8571 -2.8571 -2.8567 -2.8567 -0.7810 -0.7810 -0.7809 -0.7809 4.1944 4.1944 4.1951 4.1951 5.8281 5.8281 5.8307 5.8307 6.7273 6.7273 k = 0.0870-0.0000 0.4990 ( 6976 PWs) bands (ev): -12.4295 -12.4295 -12.4294 -12.4294 -12.1106 -12.1106 -12.1105 -12.1105 -6.0477 -6.0477 -6.0460 -6.0460 -5.8809 -5.8809 -5.8757 -5.8757 -5.7742 -5.7742 -5.7732 -5.7732 -5.5681 -5.5681 -5.5595 -5.5595 -5.3315 -5.3315 -5.3308 -5.3308 -4.8818 -4.8818 -4.8815 -4.8815 -4.6063 -4.6063 -4.6058 -4.6058 -4.1881 -4.1881 -4.1846 -4.1846 -4.0562 -4.0562 -4.0505 -4.0505 -2.8532 -2.8532 -2.8526 -2.8526 -0.7885 -0.7885 -0.7883 -0.7883 4.2112 4.2112 4.2121 4.2121 5.8257 5.8257 5.8291 5.8291 6.7192 6.7192 k = 0.1087-0.0000 0.4990 ( 6984 PWs) bands (ev): -12.4275 -12.4275 -12.4274 -12.4274 -12.1130 -12.1130 -12.1129 -12.1129 -6.0473 -6.0473 -6.0453 -6.0453 -5.8808 -5.8808 -5.8744 -5.8744 -5.7744 -5.7744 -5.7732 -5.7732 -5.5686 -5.5686 -5.5579 -5.5579 -5.3311 -5.3311 -5.3304 -5.3304 -4.8844 -4.8844 -4.8841 -4.8841 -4.6072 -4.6072 -4.6065 -4.6065 -4.1875 -4.1875 -4.1832 -4.1832 -4.0568 -4.0568 -4.0498 -4.0498 -2.8482 -2.8482 -2.8474 -2.8474 -0.7978 -0.7978 -0.7977 -0.7977 4.2326 4.2326 4.2337 4.2337 5.8226 5.8226 5.8268 5.8268 6.7087 6.7087 k = 0.1304-0.0000 0.4990 ( 6984 PWs) bands (ev): -12.4250 -12.4250 -12.4249 -12.4249 -12.1159 -12.1159 -12.1158 -12.1158 -6.0468 -6.0468 -6.0444 -6.0444 -5.8806 -5.8806 -5.8729 -5.8729 -5.7746 -5.7746 -5.7730 -5.7730 -5.5689 -5.5689 -5.5563 -5.5563 -5.3307 -5.3307 -5.3299 -5.3299 -4.8876 -4.8876 -4.8872 -4.8872 -4.6082 -4.6082 -4.6075 -4.6075 -4.1866 -4.1866 -4.1817 -4.1817 -4.0574 -4.0574 -4.0491 -4.0491 -2.8422 -2.8422 -2.8413 -2.8413 -0.8089 -0.8089 -0.8087 -0.8087 4.2583 4.2583 4.2597 4.2597 5.8190 5.8190 5.8238 5.8238 6.6956 6.6956 k = 0.1522-0.0000 0.4990 ( 6990 PWs) bands (ev): -12.4222 -12.4222 -12.4220 -12.4220 -12.1192 -12.1192 -12.1191 -12.1191 -6.0463 -6.0463 -6.0435 -6.0435 -5.8802 -5.8802 -5.8712 -5.8712 -5.7748 -5.7748 -5.7729 -5.7729 -5.5691 -5.5691 -5.5547 -5.5547 -5.3302 -5.3302 -5.3294 -5.3294 -4.8911 -4.8911 -4.8907 -4.8907 -4.6093 -4.6093 -4.6085 -4.6085 -4.1855 -4.1855 -4.1801 -4.1801 -4.0579 -4.0579 -4.0485 -4.0485 -2.8353 -2.8353 -2.8343 -2.8343 -0.8215 -0.8215 -0.8213 -0.8213 4.2881 4.2881 4.2898 4.2898 5.8148 5.8148 5.8203 5.8203 6.6800 6.6800 k = 0.1739-0.0000 0.4990 ( 6990 PWs) bands (ev): -12.4189 -12.4189 -12.4188 -12.4188 -12.1229 -12.1229 -12.1228 -12.1228 -6.0457 -6.0457 -6.0426 -6.0426 -5.8798 -5.8798 -5.8695 -5.8695 -5.7751 -5.7751 -5.7727 -5.7727 -5.5692 -5.5692 -5.5530 -5.5530 -5.3297 -5.3297 -5.3287 -5.3287 -4.8951 -4.8951 -4.8946 -4.8946 -4.6104 -4.6104 -4.6097 -4.6097 -4.1843 -4.1843 -4.1783 -4.1783 -4.0584 -4.0584 -4.0478 -4.0478 -2.8276 -2.8276 -2.8265 -2.8265 -0.8354 -0.8354 -0.8353 -0.8353 4.3217 4.3217 4.3237 4.3237 5.8101 5.8101 5.8160 5.8160 6.6616 6.6616 k = 0.1957-0.0000 0.4990 ( 7006 PWs) bands (ev): -12.4154 -12.4154 -12.4153 -12.4153 -12.1270 -12.1270 -12.1269 -12.1269 -6.0451 -6.0451 -6.0416 -6.0416 -5.8792 -5.8792 -5.8676 -5.8676 -5.7754 -5.7754 -5.7725 -5.7725 -5.5692 -5.5692 -5.5514 -5.5514 -5.3291 -5.3291 -5.3281 -5.3281 -4.8993 -4.8993 -4.8988 -4.8988 -4.6116 -4.6116 -4.6109 -4.6109 -4.1830 -4.1830 -4.1766 -4.1766 -4.0588 -4.0588 -4.0472 -4.0472 -2.8193 -2.8193 -2.8181 -2.8181 -0.8504 -0.8504 -0.8503 -0.8503 4.3587 4.3587 4.3611 4.3611 5.8048 5.8048 5.8110 5.8110 6.6405 6.6405 k = 0.2174-0.0000 0.4990 ( 7014 PWs) bands (ev): -12.4115 -12.4115 -12.4114 -12.4114 -12.1314 -12.1314 -12.1313 -12.1313 -6.0444 -6.0444 -6.0406 -6.0406 -5.8785 -5.8785 -5.8657 -5.8657 -5.7756 -5.7756 -5.7722 -5.7722 -5.5690 -5.5690 -5.5498 -5.5498 -5.3284 -5.3284 -5.3275 -5.3275 -4.9039 -4.9039 -4.9033 -4.9033 -4.6129 -4.6129 -4.6122 -4.6122 -4.1815 -4.1815 -4.1749 -4.1749 -4.0591 -4.0591 -4.0466 -4.0466 -2.8105 -2.8105 -2.8091 -2.8091 -0.8662 -0.8662 -0.8661 -0.8661 4.3988 4.3988 4.4015 4.4015 5.7988 5.7988 5.8053 5.8053 6.6169 6.6169 k = 0.2391-0.0000 0.4990 ( 7020 PWs) bands (ev): -12.4075 -12.4075 -12.4074 -12.4074 -12.1360 -12.1360 -12.1359 -12.1359 -6.0438 -6.0438 -6.0396 -6.0396 -5.8778 -5.8778 -5.8637 -5.8637 -5.7758 -5.7758 -5.7718 -5.7718 -5.5688 -5.5688 -5.5481 -5.5481 -5.3278 -5.3278 -5.3268 -5.3268 -4.9085 -4.9085 -4.9080 -4.9080 -4.6141 -4.6141 -4.6134 -4.6134 -4.1800 -4.1800 -4.1731 -4.1731 -4.0593 -4.0593 -4.0461 -4.0461 -2.8013 -2.8013 -2.7998 -2.7998 -0.8825 -0.8825 -0.8824 -0.8824 4.4414 4.4414 4.4446 4.4446 5.7921 5.7921 5.7988 5.7988 6.5908 6.5908 k = 0.2609-0.0000 0.4990 ( 7004 PWs) bands (ev): -12.4032 -12.4032 -12.4031 -12.4031 -12.1408 -12.1408 -12.1407 -12.1407 -6.0431 -6.0431 -6.0387 -6.0387 -5.8770 -5.8770 -5.8618 -5.8618 -5.7760 -5.7760 -5.7713 -5.7713 -5.5684 -5.5684 -5.5466 -5.5466 -5.3270 -5.3270 -5.3261 -5.3261 -4.9133 -4.9133 -4.9128 -4.9128 -4.6153 -4.6153 -4.6147 -4.6147 -4.1784 -4.1784 -4.1714 -4.1714 -4.0595 -4.0595 -4.0455 -4.0455 -2.7918 -2.7918 -2.7902 -2.7902 -0.8990 -0.8990 -0.8989 -0.8989 4.4861 4.4861 4.4897 4.4897 5.7848 5.7848 5.7914 5.7914 6.5627 6.5628 k = 0.2826-0.0000 0.4990 ( 6998 PWs) bands (ev): -12.3988 -12.3988 -12.3987 -12.3987 -12.1458 -12.1458 -12.1457 -12.1457 -6.0425 -6.0425 -6.0378 -6.0378 -5.8763 -5.8763 -5.8598 -5.8598 -5.7762 -5.7762 -5.7708 -5.7708 -5.5680 -5.5680 -5.5451 -5.5451 -5.3263 -5.3263 -5.3254 -5.3254 -4.9180 -4.9180 -4.9175 -4.9175 -4.6165 -4.6165 -4.6159 -4.6159 -4.1769 -4.1769 -4.1699 -4.1699 -4.0596 -4.0596 -4.0450 -4.0450 -2.7823 -2.7823 -2.7806 -2.7806 -0.9155 -0.9155 -0.9154 -0.9154 4.5323 4.5323 4.5364 4.5364 5.7767 5.7767 5.7831 5.7831 6.5332 6.5332 k = 0.3043-0.0000 0.4990 ( 6998 PWs) bands (ev): -12.3943 -12.3943 -12.3942 -12.3942 -12.1508 -12.1508 -12.1506 -12.1506 -6.0419 -6.0419 -6.0369 -6.0369 -5.8755 -5.8755 -5.8579 -5.8579 -5.7763 -5.7763 -5.7702 -5.7702 -5.5675 -5.5675 -5.5436 -5.5436 -5.3256 -5.3256 -5.3247 -5.3247 -4.9226 -4.9226 -4.9222 -4.9222 -4.6176 -4.6176 -4.6171 -4.6171 -4.1754 -4.1754 -4.1684 -4.1684 -4.0596 -4.0596 -4.0445 -4.0445 -2.7730 -2.7730 -2.7712 -2.7712 -0.9316 -0.9316 -0.9314 -0.9314 4.5793 4.5793 4.5839 4.5839 5.7677 5.7677 5.7738 5.7738 6.5027 6.5027 k = 0.3261-0.0000 0.4990 ( 6990 PWs) bands (ev): -12.3899 -12.3899 -12.3898 -12.3898 -12.1557 -12.1557 -12.1555 -12.1555 -6.0414 -6.0414 -6.0361 -6.0361 -5.8747 -5.8747 -5.8561 -5.8561 -5.7764 -5.7764 -5.7696 -5.7696 -5.5670 -5.5670 -5.5423 -5.5423 -5.3249 -5.3249 -5.3240 -5.3240 -4.9271 -4.9271 -4.9267 -4.9267 -4.6187 -4.6187 -4.6183 -4.6183 -4.1739 -4.1739 -4.1670 -4.1670 -4.0596 -4.0596 -4.0441 -4.0441 -2.7640 -2.7640 -2.7621 -2.7621 -0.9470 -0.9470 -0.9468 -0.9468 4.6263 4.6263 4.6314 4.6314 5.7580 5.7580 5.7636 5.7636 6.4715 6.4720 k = 0.3478-0.0000 0.4990 ( 6982 PWs) bands (ev): -12.3857 -12.3857 -12.3855 -12.3855 -12.1604 -12.1604 -12.1603 -12.1603 -6.0409 -6.0409 -6.0354 -6.0354 -5.8739 -5.8739 -5.8544 -5.8544 -5.7764 -5.7764 -5.7690 -5.7690 -5.5665 -5.5665 -5.5411 -5.5411 -5.3243 -5.3243 -5.3234 -5.3234 -4.9313 -4.9313 -4.9309 -4.9309 -4.6197 -4.6197 -4.6193 -4.6193 -4.1726 -4.1726 -4.1658 -4.1658 -4.0595 -4.0595 -4.0437 -4.0437 -2.7555 -2.7555 -2.7535 -2.7535 -0.9614 -0.9614 -0.9612 -0.9612 4.6724 4.6724 4.6781 4.6781 5.7476 5.7476 5.7525 5.7525 6.4408 6.4408 k = 0.3696-0.0000 0.4990 ( 6986 PWs) bands (ev): -12.3816 -12.3816 -12.3815 -12.3815 -12.1649 -12.1649 -12.1647 -12.1647 -6.0404 -6.0404 -6.0348 -6.0348 -5.8733 -5.8733 -5.8528 -5.8528 -5.7765 -5.7765 -5.7684 -5.7684 -5.5661 -5.5661 -5.5400 -5.5400 -5.3237 -5.3237 -5.3229 -5.3229 -4.9351 -4.9351 -4.9348 -4.9348 -4.6205 -4.6205 -4.6203 -4.6203 -4.1714 -4.1714 -4.1647 -4.1647 -4.0594 -4.0594 -4.0433 -4.0433 -2.7477 -2.7477 -2.7456 -2.7456 -0.9745 -0.9745 -0.9744 -0.9744 4.7165 4.7165 4.7229 4.7229 5.7367 5.7367 5.7406 5.7406 6.4117 6.4117 k = 0.3913-0.0000 0.4990 ( 6990 PWs) bands (ev): -12.3779 -12.3779 -12.3778 -12.3778 -12.1690 -12.1690 -12.1688 -12.1688 -6.0401 -6.0401 -6.0343 -6.0343 -5.8727 -5.8727 -5.8515 -5.8515 -5.7765 -5.7765 -5.7679 -5.7679 -5.5656 -5.5656 -5.5391 -5.5391 -5.3232 -5.3232 -5.3224 -5.3224 -4.9385 -4.9385 -4.9382 -4.9382 -4.6213 -4.6213 -4.6211 -4.6211 -4.1704 -4.1704 -4.1638 -4.1638 -4.0593 -4.0593 -4.0430 -4.0430 -2.7407 -2.7407 -2.7386 -2.7386 -0.9861 -0.9861 -0.9860 -0.9860 4.7575 4.7575 4.7646 4.7646 5.7255 5.7255 5.7285 5.7285 6.3851 6.3851 k = 0.4130-0.0000 0.4990 ( 7004 PWs) bands (ev): -12.3747 -12.3747 -12.3746 -12.3746 -12.1725 -12.1725 -12.1724 -12.1724 -6.0398 -6.0398 -6.0339 -6.0339 -5.8723 -5.8723 -5.8504 -5.8504 -5.7765 -5.7765 -5.7674 -5.7674 -5.5653 -5.5653 -5.5383 -5.5383 -5.3227 -5.3227 -5.3220 -5.3220 -4.9414 -4.9414 -4.9411 -4.9411 -4.6220 -4.6220 -4.6218 -4.6218 -4.1695 -4.1695 -4.1631 -4.1631 -4.0593 -4.0593 -4.0428 -4.0428 -2.7348 -2.7348 -2.7326 -2.7326 -0.9960 -0.9960 -0.9958 -0.9958 4.7941 4.7941 4.8019 4.8019 5.7146 5.7146 5.7166 5.7166 6.3620 6.3620 k = 0.4348-0.0000 0.4990 ( 7006 PWs) bands (ev): -12.3720 -12.3720 -12.3719 -12.3719 -12.1755 -12.1755 -12.1753 -12.1753 -6.0396 -6.0396 -6.0336 -6.0336 -5.8719 -5.8719 -5.8495 -5.8495 -5.7765 -5.7765 -5.7670 -5.7670 -5.5650 -5.5650 -5.5377 -5.5377 -5.3224 -5.3224 -5.3217 -5.3217 -4.9437 -4.9437 -4.9435 -4.9435 -4.6225 -4.6225 -4.6223 -4.6223 -4.1688 -4.1688 -4.1625 -4.1625 -4.0592 -4.0592 -4.0426 -4.0426 -2.7300 -2.7300 -2.7277 -2.7277 -1.0039 -1.0039 -1.0037 -1.0037 4.8247 4.8247 4.8331 4.8331 5.7047 5.7047 5.7058 5.7058 6.3431 6.3431 k = 0.4565-0.0000 0.4990 ( 7010 PWs) bands (ev): -12.3701 -12.3701 -12.3699 -12.3699 -12.1777 -12.1777 -12.1775 -12.1775 -6.0394 -6.0394 -6.0334 -6.0334 -5.8716 -5.8716 -5.8488 -5.8488 -5.7764 -5.7764 -5.7667 -5.7667 -5.5647 -5.5647 -5.5373 -5.5373 -5.3221 -5.3221 -5.3215 -5.3215 -4.9454 -4.9454 -4.9452 -4.9452 -4.6229 -4.6229 -4.6227 -4.6227 -4.1683 -4.1683 -4.1621 -4.1621 -4.0591 -4.0591 -4.0424 -4.0424 -2.7265 -2.7265 -2.7242 -2.7242 -1.0097 -1.0097 -1.0095 -1.0095 4.8479 4.8479 4.8569 4.8569 5.6967 5.6967 5.6971 5.6971 6.3291 6.3291 k = 0.4783-0.0000 0.4990 ( 7006 PWs) bands (ev): -12.3688 -12.3688 -12.3687 -12.3687 -12.1790 -12.1790 -12.1788 -12.1788 -6.0393 -6.0393 -6.0332 -6.0332 -5.8714 -5.8714 -5.8484 -5.8484 -5.7764 -5.7764 -5.7665 -5.7665 -5.5646 -5.5646 -5.5370 -5.5370 -5.3220 -5.3220 -5.3213 -5.3213 -4.9464 -4.9464 -4.9462 -4.9462 -4.6231 -4.6231 -4.6229 -4.6229 -4.1680 -4.1680 -4.1619 -4.1619 -4.0590 -4.0590 -4.0423 -4.0423 -2.7243 -2.7243 -2.7221 -2.7221 -1.0132 -1.0132 -1.0130 -1.0130 4.8625 4.8625 4.8718 4.8718 5.6913 5.6913 5.6915 5.6915 6.3205 6.3205 k = 0.5000-0.0000 0.4990 ( 6996 PWs) bands (ev): -12.3684 -12.3684 -12.3682 -12.3682 -12.1794 -12.1794 -12.1793 -12.1793 -6.0393 -6.0393 -6.0331 -6.0331 -5.8713 -5.8713 -5.8483 -5.8483 -5.7764 -5.7764 -5.7664 -5.7664 -5.5645 -5.5645 -5.5369 -5.5369 -5.3219 -5.3219 -5.3213 -5.3213 -4.9468 -4.9468 -4.9465 -4.9465 -4.6232 -4.6232 -4.6230 -4.6230 -4.1679 -4.1679 -4.1618 -4.1618 -4.0590 -4.0590 -4.0423 -4.0423 -2.7236 -2.7236 -2.7213 -2.7213 -1.0144 -1.0144 -1.0142 -1.0142 4.8674 4.8674 4.8769 4.8769 5.6893 5.6893 5.6897 5.6897 6.3176 6.3176 Writing output data file ZnxH3Cx2.save init_run : 0.41s CPU 0.59s WALL ( 1 calls) electrons : 187.28s CPU 190.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 187.27s CPU 190.82s 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 : 0.06s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 250 calls) cegterg : 169.83s CPU 171.73s WALL ( 416 calls) Called by sum_band: Called by *egterg: h_psi : 102.42s CPU 103.82s WALL ( 6144 calls) s_psi : 5.13s CPU 5.14s WALL ( 6144 calls) g_psi : 0.37s CPU 0.35s WALL ( 5478 calls) cdiaghg : 52.60s CPU 53.32s WALL ( 5728 calls) cegterg:over : 8.76s CPU 8.73s WALL ( 5478 calls) cegterg:upda : 8.02s CPU 8.11s WALL ( 5478 calls) cegterg:last : 3.83s CPU 3.89s WALL ( 916 calls) cdiaghg:chol : 3.03s CPU 3.07s WALL ( 5728 calls) cdiaghg:inve : 2.10s CPU 2.18s WALL ( 5728 calls) cdiaghg:para : 3.52s CPU 3.44s WALL ( 11456 calls) Called by h_psi: h_psi:vloc : 89.99s CPU 91.20s WALL ( 6144 calls) h_psi:vnl : 12.00s CPU 12.26s WALL ( 6144 calls) add_vuspsi : 5.82s CPU 5.90s WALL ( 6144 calls) General routines calbec : 6.17s CPU 6.35s WALL ( 6144 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 82.62s CPU 83.96s WALL ( 735332 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.26s CPU 0.32s WALL ( 500 calls) Parallel routines fft_scatter : 28.84s CPU 29.71s WALL ( 735355 calls) PWSCF : 3m26.75s CPU 4m 2.33s WALL This run was terminated on: 16:22:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=