* This feff8 input file was generated by TkAtoms 3.0beta7 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE MeCbl-Groundstate-Kedge * Co K edge energy = 7712.0 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 0 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 0 0.5 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 7.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 7.0 0.05 0.05 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 8 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RMAX 10.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 27 Cu 3 2 1 1 1 H 3 2 76 2 6 C 3 3 63 3 7 N 3 2 13 4 8 O 3 2 14 5 15 P 3 2 1 FOLP 1 0.8 ATOMS * this list contains 178 atoms * x y z ipot tag distance 0 0 0 0 Co 0.000 0 -0.73 1.487 0.476 3 N 1.724 1 1.314 0.811 -0.784 3 N 1.732 2 0.708 -1.561 -0.381 3 N 1.756 3 -1.175 -0.832 1.088 3 N 1.805 4 -1.293 0.017 -1.587 2 C 2.047 5 -1.628 1.352 1.298 2 C 2.483 6 -1.646 0.059 2.026 2 C 2.611 7 1.44 2.014 -0.847 2 C 2.617 8 1.674 -1.773 -1.033 2 C 2.648 9 0.065 -2.651 -0.292 2 C 2.668 10 -0.361 2.622 0.395 2 C 2.676 11 2.151 0.331 -1.562 2 C 2.679 12 -1.518 -1.905 1.163 2 C 2.699 13 0.567 2.92 -0.473 2 C 3.012 14 0.08 0.589 2.961 1 H2 3.020 15 2.423 -0.876 -1.633 2 C 3.050 16 -1.094 -2.832 0.333 2 C 3.054 17 -0.8 0.26 3.233 2 C 3.341 18 3.026 0.892 1.392 1 H5 3.448 19 2.801 -1.786 1.549 1 H4 3.665 20 -0.699 -0.591 3.706 1 H2 3.817 21 -2.038 2.748 1.975 2 C 3.950 22 3.001 1.502 2.085 3 N 3.951 23 2.924 -1.048 -2.449 1 H 3.955 24 -2.994 -0.645 2.527 2 C 3.971 25 0.795 -3.712 -1.166 2 C 3.971 26 2.129 -3.213 -1.116 2 C 4.013 27 -2.497 -2.107 2.332 2 C 4.014 28 2.966 1.351 -2.354 2 C 4.020 29 -1.385 3.613 1.102 2 C 4.023 30 2.808 2.449 -1.53 2 C 4.028 31 -3.946 -0.621 0.726 1 H2 4.060 32 -1.22 0.906 3.817 1 H2 4.108 33 3.601 -1.355 1.522 3 N 4.138 34 0.4 -2.921 -3.025 1 H3 4.224 35 2.795 1.217 2.932 1 H5 4.230 36 3.712 -0.574 1.974 1 H4 4.243 37 2.702 -3.406 0.874 1 H4 4.435 38 4.152 1.702 -0.187 1 H4 4.491 39 1.539 1.977 -3.728 1 H4 4.492 40 -2.692 3.586 -0.467 1 H5 4.508 41 -4.202 -0.405 1.635 2 C 4.527 42 0.992 4.397 -0.487 2 C 4.534 43 -1.711 -4.229 0.511 2 C 4.591 44 0.324 -3.792 -2.611 2 C 4.615 45 2.573 -3.326 -1.961 1 H 4.640 46 -3.249 -2.646 2.035 1 H 4.658 47 0.848 3.782 2.591 1 H5 4.662 48 2.648 3.255 -2.035 1 H 4.663 49 -4.396 0.54 1.668 1 H2 4.733 50 2.434 1.58 -3.774 2 C 4.761 51 3.07 -3.715 0.032 2 C 4.819 52 4.035 2.577 -0.579 2 C 4.823 53 -2.343 4.256 0.132 2 C 4.860 54 0.942 4.76 0.419 1 H5 4.870 55 -2.008 -3.447 -2.876 4 O 4.918 56 2.387 0.722 -4.248 1 H4 4.926 57 1.913 4.468 -0.817 1 H5 4.928 58 3.571 2.835 1.893 2 C 4.937 59 -1.272 -3.474 3.311 1 H3 4.965 60 -2.371 -4.204 1.233 1 H3 4.982 61 4.608 0.219 -1.892 1 H4 4.986 62 2.954 4.008 0.364 1 H4 4.992 63 -2.15 -4.501 -0.323 1 H3 4.999 64 -2.008 -2.903 3.566 2 C 5.018 65 -1.016 -4.862 0.731 1 H3 5.021 66 0.402 4.897 -1.066 1 H5 5.028 67 4.663 -1.852 0.661 2 C 5.061 68 -1.698 -2.269 4.238 1 H3 5.098 69 4.416 0.956 -2.49 2 C 5.159 70 -1.11 -4.263 -2.692 2 C 5.163 71 3.778 3.538 0.562 2 C 5.206 72 -2.527 -0.411 4.554 1 H2 5.224 73 -3.349 -0.384 4.007 2 C 5.236 74 -0.805 4.863 1.856 2 C 5.267 75 0.695 -5.198 -0.718 2 C 5.293 76 -1.873 4.943 -0.384 1 H5 5.300 77 -3.606 3.081 2.397 2 C 5.314 78 0.233 4.451 2.953 2 C 5.347 79 -3.997 2.297 2.804 1 H6 5.396 80 -0.231 -5.406 -0.483 1 H3 5.432 81 0.884 -4.417 -3.085 1 H3 5.460 82 1.27 -5.344 0.058 1 H3 5.493 83 -4.12 3.289 1.597 1 H6 5.508 84 4.504 -3.18 -0.063 2 C 5.514 85 -0.239 4.077 3.714 1 H5 5.520 86 -0.344 5.427 1.215 1 H5 5.572 87 -3.767 0.496 4.091 1 H2 5.583 88 3.081 -4.692 0.037 1 H4 5.613 89 -3.079 4.665 0.624 1 H5 5.624 90 3.353 3.63 2.752 4 O 5.656 91 3.034 2.184 -4.253 1 H4 5.662 92 4.852 2.817 -1.061 1 H4 5.710 93 4.982 1.715 -2.261 1 H4 5.734 94 4.753 -3.085 -0.99 1 H4 5.752 95 4.594 0.684 -3.408 1 H4 5.761 96 5.741 -1.287 0.682 4 O 5.923 97 -5.504 -1.166 1.925 2 C 5.946 98 -3.965 -1.064 4.316 1 H2 5.957 99 -1.532 5.363 2.25 1 H5 6.014 100 0.986 -5.782 -1.456 1 H3 6.043 101 4.504 4.191 0.625 1 H4 6.184 102 5.093 -3.823 0.371 1 H4 6.379 103 -3.137 -3.745 4.192 2 C 6.437 104 -1.354 -5.657 -2.958 3 N 6.526 105 -6.51 -0.299 0.368 1 H2 6.527 106 -3.728 4.254 3.361 2 C 6.580 107 -3.357 -4.455 3.581 1 H3 6.629 108 -5.673 -1.993 2.814 4 O 6.639 109 -3.922 -3.183 4.359 1 H3 6.672 110 1.04 5.696 3.398 2 C 6.714 111 -6.604 -0.9 1.038 3 N 6.745 112 -0.67 -6.255 -2.898 1 H4 6.926 113 -3.184 4.243 4.455 4 O 6.927 114 -2.205 -5.954 -3.062 1 H4 7.049 115 -2.008 -2.626 6.339 1 H3 7.149 116 2.05 4.854 4.989 1 H 7.256 117 1.146 6.695 2.696 4 O 7.308 118 -2.661 -4.358 5.503 2 C 7.507 119 1.88 5.649 4.578 3 N 7.510 120 -7.399 -1.324 1.159 1 H2 7.605 121 -2.08 -3.52 6.488 3 N 7.669 122 -5.054 5.341 2.22 1 H6 7.681 123 -4.624 5.338 3.025 3 N 7.683 124 -1.79 -3.874 7.269 1 H3 8.429 125 -2.707 -5.556 5.796 4 O 8.473 126 -4.723 6.046 3.601 1 H6 8.475 127 3.657 6.544 4.239 1 H1 8.612 128 2.832 6.767 4.691 2 C 8.707 129 2.453 7.572 4.317 1 H1 9.055 130 2.371 6.047 7.196 4 O 9.694 131 3.109 6.938 6.24 2 C 9.836 132 4.243 4.4 7.706 4 O 9.836 133 2.05 4.336 8.879 4 O 10.092 134 2.487 7.667 6.344 1 H 10.257 135 3.134 5.213 8.292 5 P 10.284 136 5.001 7.829 5.91 1 H3 11.011 137 4.405 7.736 6.675 2 C 11.127 138 4.862 7.25 7.385 1 H3 11.434 139 4.151 8.613 6.996 1 H3 11.847 140 3.704 6.108 9.46 4 O 11.854 141 1.918 6.772 9.906 1 H 12.152 142 2.77 6.616 10.359 2 C 12.600 143 1.926 5.091 11.435 1 H 12.664 144 2.576 5.791 11.594 2 C 13.213 145 3.243 8.973 9.298 1 H5 13.322 146 3.747 5.16 11.995 4 O 13.585 147 4.45 5.645 11.736 1 Ho 13.762 148 3.257 7.86 11.008 2 C 13.913 149 3.026 9.122 10.227 2 C 14.034 150 2.093 9.407 10.314 1 H5 14.116 151 4.226 7.792 11.079 1 H 14.189 152 1.139 6.856 12.625 1 H 14.412 153 0.369 4.49 13.692 1 H 14.414 154 2.102 6.749 12.652 2 C 14.493 155 -0.411 1.976 14.446 1 Hm 14.586 156 2.678 7.948 12.285 4 O 14.875 157 0.876 4.432 14.508 2 C 15.195 158 3.873 10.094 10.746 4 O 15.244 159 -0.602 2.494 15.243 2 C 15.457 160 -1.431 2.98 15.122 1 Hm 15.479 161 2.535 6.358 13.975 3 N 15.561 162 1.962 5.3 14.722 2 C 15.769 163 0.525 3.474 15.488 2 C 15.882 164 3.697 10.21 11.612 1 Ho 15.898 165 -0.685 1.893 16.011 1 Hm 16.137 166 3.591 6.904 14.652 2 C 16.590 167 4.144 7.623 14.332 1 H 16.754 168 2.748 5.246 15.931 2 C 16.996 169 1.317 3.409 16.675 2 C 17.071 170 3.751 6.267 15.816 3 N 17.421 171 2.4 4.291 16.901 2 C 17.602 172 1.334 1.524 17.528 1 Hm 17.645 173 0.955 2.397 17.753 2 C 17.940 174 -0.016 2.324 17.812 1 Hm 17.963 175 2.917 4.228 17.732 1 H 18.461 176 1.301 2.698 18.608 1 Hm 18.848 177 END