* This frobnicate template was generated by Atoms 3.0alpha19 * Atoms written by and copyright (c) Bruce Ravel, 1998, 1999 * * FROBNICATE keywords: * * parameters [operational parameters for frobnicate] * * (:molecule :is :email :feff) * * SCF [calculate potentials] (:r :k) * * DOS [calculate density of states functions] * * (:r :k :emin :emax :eimag) * * XANES [calculate xanes] (:r :k :polarization :ellipticity) * * EXAFS [calculate exafs] (:r :k :polarization :ellipticity) * * All calculations are made in the order presented in this file. * * It is usual to perform DOS, XANES, and/or EXAFS more than once. * * Polarization can be things like 'z' or 'xy', or '1 1 1' etc. * * * * Comment characters: * * Comments starting with " *%%" are interpreted by frobnicate * * The insertion region is denoted by " *%% ---" * * Comments starting with " * *" are ignored by frobnicate * * All other comments are passed to the output file * * *%% begin FROBNICATE keywords *%% params :molecule 0 :id 'GaN' :email 'bruce.ravel@nist.gov' :feff 'feff8' *%% SCF :r 4.0 *%% DOS :r 5.0 :emin -30 :emax 20 :eimag 0.1 *%% XANES :polarization z :r 2.0 *%% XANES :polarization xy :r 2.0 *%% XANES :polarization z :r 3.2 *%% XANES :polarization xy :r 3.2 *%% EXAFS :r 5.1 *%% end FROBNICATE keywords TITLE GaN * Ga K edge energy = 10367.0 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi PRINT 1 0 0 0 0 3 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *%% --- FROBNICATE: inserted cards start here ------------ *%% --- end of cards inserted by FROBNICATE -------------- POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 31 Ga 2 2 0.001 1 31 Ga 2 2 2 2 7 N 1 1 2 ATOMS * this list contains 183 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ga 0.00000 0 0.00000 0.00000 1.93725 2 N 1.93725 1 1.83597 0.00000 -0.64575 2 N 1.94623 2 -0.91799 1.59000 -0.64575 2 N 1.94623 3 -0.91799 -1.59000 -0.64575 2 N 1.94623 4 1.83597 0.00000 2.58300 1 Ga 3.16902 5 -0.91799 1.59000 2.58300 1 Ga 3.16902 6 -0.91799 -1.59000 2.58300 1 Ga 3.16902 7 1.83597 0.00000 -2.58300 1 Ga 3.16902 8 -0.91799 1.59000 -2.58300 1 Ga 3.16902 9 -0.91799 -1.59000 -2.58300 1 Ga 3.16902 10 2.75396 1.59000 0.00000 1 Ga 3.18000 11 -2.75396 1.59000 0.00000 1 Ga 3.18000 12 0.00000 3.18000 0.00000 1 Ga 3.18000 13 2.75396 -1.59000 0.00000 1 Ga 3.18000 14 -2.75396 -1.59000 0.00000 1 Ga 3.18000 15 0.00000 -3.18000 0.00000 1 Ga 3.18000 16 0.00000 0.00000 -3.22875 2 N 3.22875 17 2.75396 1.59000 1.93725 2 N 3.72362 18 -2.75396 1.59000 1.93725 2 N 3.72362 19 0.00000 3.18000 1.93725 2 N 3.72362 20 2.75396 -1.59000 1.93725 2 N 3.72362 21 -2.75396 -1.59000 1.93725 2 N 3.72362 22 0.00000 -3.18000 1.93725 2 N 3.72362 23 -3.67195 0.00000 -0.64575 2 N 3.72830 24 1.83597 3.18000 -0.64575 2 N 3.72830 25 1.83597 -3.18000 -0.64575 2 N 3.72830 26 -3.67195 0.00000 2.58300 1 Ga 4.48944 27 1.83597 3.18000 2.58300 1 Ga 4.48944 28 1.83597 -3.18000 2.58300 1 Ga 4.48944 29 -3.67195 0.00000 -2.58300 1 Ga 4.48944 30 1.83597 3.18000 -2.58300 1 Ga 4.48944 31 1.83597 -3.18000 -2.58300 1 Ga 4.48944 32 2.75396 1.59000 -3.22875 2 N 4.53180 33 -2.75396 1.59000 -3.22875 2 N 4.53180 34 0.00000 3.18000 -3.22875 2 N 4.53180 35 2.75396 -1.59000 -3.22875 2 N 4.53180 36 -2.75396 -1.59000 -3.22875 2 N 4.53180 37 0.00000 -3.18000 -3.22875 2 N 4.53180 38 1.83597 0.00000 4.52025 2 N 4.87888 39 -0.91799 1.59000 4.52025 2 N 4.87888 40 -0.91799 -1.59000 4.52025 2 N 4.87888 41 4.58993 1.59000 -0.64575 2 N 4.90026 42 -3.67195 3.18000 -0.64575 2 N 4.90026 43 -0.91799 4.77000 -0.64575 2 N 4.90026 44 4.58993 -1.59000 -0.64575 2 N 4.90026 45 -3.67195 -3.18000 -0.64575 2 N 4.90026 46 -0.91799 -4.77000 -0.64575 2 N 4.90026 47 0.00000 0.00000 5.16600 1 Ga 5.16600 48 0.00000 0.00000 -5.16600 1 Ga 5.16600 49 4.58993 1.59000 2.58300 1 Ga 5.50159 50 -3.67195 3.18000 2.58300 1 Ga 5.50159 51 -0.91799 4.77000 2.58300 1 Ga 5.50159 52 4.58993 -1.59000 2.58300 1 Ga 5.50159 53 -3.67195 -3.18000 2.58300 1 Ga 5.50159 54 -0.91799 -4.77000 2.58300 1 Ga 5.50159 55 4.58993 1.59000 -2.58300 1 Ga 5.50159 56 -3.67195 3.18000 -2.58300 1 Ga 5.50159 57 -0.91799 4.77000 -2.58300 1 Ga 5.50159 58 4.58993 -1.59000 -2.58300 1 Ga 5.50159 59 -3.67195 -3.18000 -2.58300 1 Ga 5.50159 60 -0.91799 -4.77000 -2.58300 1 Ga 5.50159 61 5.50792 0.00000 0.00000 1 Ga 5.50792 62 -5.50792 0.00000 0.00000 1 Ga 5.50792 63 2.75396 4.77000 0.00000 1 Ga 5.50792 64 -2.75396 4.77000 0.00000 1 Ga 5.50792 65 2.75396 -4.77000 0.00000 1 Ga 5.50792 66 -2.75396 -4.77000 0.00000 1 Ga 5.50792 67 -3.67195 0.00000 4.52025 2 N 5.82373 68 1.83597 3.18000 4.52025 2 N 5.82373 69 1.83597 -3.18000 4.52025 2 N 5.82373 70 5.50792 0.00000 1.93725 2 N 5.83868 71 -5.50792 0.00000 1.93725 2 N 5.83868 72 2.75396 4.77000 1.93725 2 N 5.83868 73 -2.75396 4.77000 1.93725 2 N 5.83868 74 2.75396 -4.77000 1.93725 2 N 5.83868 75 -2.75396 -4.77000 1.93725 2 N 5.83868 76 2.75396 1.59000 5.16600 1 Ga 6.06630 77 -2.75396 1.59000 5.16600 1 Ga 6.06630 78 0.00000 3.18000 5.16600 1 Ga 6.06630 79 2.75396 -1.59000 5.16600 1 Ga 6.06630 80 -2.75396 -1.59000 5.16600 1 Ga 6.06630 81 0.00000 -3.18000 5.16600 1 Ga 6.06630 82 2.75396 1.59000 -5.16600 1 Ga 6.06630 83 -2.75396 1.59000 -5.16600 1 Ga 6.06630 84 0.00000 3.18000 -5.16600 1 Ga 6.06630 85 2.75396 -1.59000 -5.16600 1 Ga 6.06630 86 -2.75396 -1.59000 -5.16600 1 Ga 6.06630 87 0.00000 -3.18000 -5.16600 1 Ga 6.06630 88 1.83597 0.00000 -5.81175 2 N 6.09485 89 -0.91799 1.59000 -5.81175 2 N 6.09485 90 -0.91799 -1.59000 -5.81175 2 N 6.09485 91 5.50792 3.18000 0.00000 1 Ga 6.36000 92 -5.50792 3.18000 0.00000 1 Ga 6.36000 93 0.00000 6.36000 0.00000 1 Ga 6.36000 94 5.50792 -3.18000 0.00000 1 Ga 6.36000 95 -5.50792 -3.18000 0.00000 1 Ga 6.36000 96 0.00000 -6.36000 0.00000 1 Ga 6.36000 97 5.50792 0.00000 -3.22875 2 N 6.38451 98 -5.50792 0.00000 -3.22875 2 N 6.38451 99 2.75396 4.77000 -3.22875 2 N 6.38451 100 -2.75396 4.77000 -3.22875 2 N 6.38451 101 2.75396 -4.77000 -3.22875 2 N 6.38451 102 -2.75396 -4.77000 -3.22875 2 N 6.38451 103 4.58993 1.59000 4.52025 2 N 6.63538 104 -3.67195 3.18000 4.52025 2 N 6.63538 105 -0.91799 4.77000 4.52025 2 N 6.63538 106 4.58993 -1.59000 4.52025 2 N 6.63538 107 -3.67195 -3.18000 4.52025 2 N 6.63538 108 -0.91799 -4.77000 4.52025 2 N 6.63538 109 5.50792 3.18000 1.93725 2 N 6.64850 110 -5.50792 3.18000 1.93725 2 N 6.64850 111 0.00000 6.36000 1.93725 2 N 6.64850 112 5.50792 -3.18000 1.93725 2 N 6.64850 113 -5.50792 -3.18000 1.93725 2 N 6.64850 114 0.00000 -6.36000 1.93725 2 N 6.64850 115 -6.42591 1.59000 -0.64575 2 N 6.65112 116 4.58993 4.77000 -0.64575 2 N 6.65112 117 1.83597 6.36000 -0.64575 2 N 6.65112 118 -6.42591 -1.59000 -0.64575 2 N 6.65112 119 4.58993 -4.77000 -0.64575 2 N 6.65112 120 1.83597 -6.36000 -0.64575 2 N 6.65112 121 -3.67195 0.00000 -5.81175 2 N 6.87456 122 1.83597 3.18000 -5.81175 2 N 6.87456 123 1.83597 -3.18000 -5.81175 2 N 6.87456 124 0.00000 0.00000 7.10325 2 N 7.10325 125 -6.42591 1.59000 2.58300 1 Ga 7.10579 126 4.58993 4.77000 2.58300 1 Ga 7.10579 127 1.83597 6.36000 2.58300 1 Ga 7.10579 128 -6.42591 -1.59000 2.58300 1 Ga 7.10579 129 4.58993 -4.77000 2.58300 1 Ga 7.10579 130 1.83597 -6.36000 2.58300 1 Ga 7.10579 131 -6.42591 1.59000 -2.58300 1 Ga 7.10579 132 4.58993 4.77000 -2.58300 1 Ga 7.10579 133 1.83597 6.36000 -2.58300 1 Ga 7.10579 134 -6.42591 -1.59000 -2.58300 1 Ga 7.10579 135 4.58993 -4.77000 -2.58300 1 Ga 7.10579 136 1.83597 -6.36000 -2.58300 1 Ga 7.10579 137 5.50792 3.18000 -3.22875 2 N 7.13263 138 -5.50792 3.18000 -3.22875 2 N 7.13263 139 0.00000 6.36000 -3.22875 2 N 7.13263 140 5.50792 -3.18000 -3.22875 2 N 7.13263 141 -5.50792 -3.18000 -3.22875 2 N 7.13263 142 0.00000 -6.36000 -3.22875 2 N 7.13263 143 -3.67195 6.36000 -0.64575 2 N 7.37223 144 7.34390 0.00000 -0.64575 2 N 7.37223 145 -3.67195 -6.36000 -0.64575 2 N 7.37223 146 5.50792 0.00000 5.16600 1 Ga 7.55147 147 -5.50792 0.00000 5.16600 1 Ga 7.55147 148 2.75396 4.77000 5.16600 1 Ga 7.55147 149 -2.75396 4.77000 5.16600 1 Ga 7.55147 150 2.75396 -4.77000 5.16600 1 Ga 7.55147 151 -2.75396 -4.77000 5.16600 1 Ga 7.55147 152 5.50792 0.00000 -5.16600 1 Ga 7.55147 153 -5.50792 0.00000 -5.16600 1 Ga 7.55147 154 2.75396 4.77000 -5.16600 1 Ga 7.55147 155 -2.75396 4.77000 -5.16600 1 Ga 7.55147 156 2.75396 -4.77000 -5.16600 1 Ga 7.55147 157 -2.75396 -4.77000 -5.16600 1 Ga 7.55147 158 4.58993 1.59000 -5.81175 2 N 7.57443 159 -3.67195 3.18000 -5.81175 2 N 7.57443 160 -0.91799 4.77000 -5.81175 2 N 7.57443 161 4.58993 -1.59000 -5.81175 2 N 7.57443 162 -3.67195 -3.18000 -5.81175 2 N 7.57443 163 -0.91799 -4.77000 -5.81175 2 N 7.57443 164 2.75396 1.59000 7.10325 2 N 7.78258 165 -2.75396 1.59000 7.10325 2 N 7.78258 166 0.00000 3.18000 7.10325 2 N 7.78258 167 2.75396 -1.59000 7.10325 2 N 7.78258 168 -2.75396 -1.59000 7.10325 2 N 7.78258 169 0.00000 -3.18000 7.10325 2 N 7.78258 170 -3.67195 6.36000 2.58300 1 Ga 7.78490 171 7.34390 0.00000 2.58300 1 Ga 7.78490 172 -3.67195 -6.36000 2.58300 1 Ga 7.78490 173 -3.67195 6.36000 -2.58300 1 Ga 7.78490 174 7.34390 0.00000 -2.58300 1 Ga 7.78490 175 -3.67195 -6.36000 -2.58300 1 Ga 7.78490 176 1.83597 0.00000 7.74900 1 Ga 7.96353 177 -0.91799 1.59000 7.74900 1 Ga 7.96353 178 -0.91799 -1.59000 7.74900 1 Ga 7.96353 179 1.83597 0.00000 -7.74900 1 Ga 7.96353 180 -0.91799 1.59000 -7.74900 1 Ga 7.96353 181 -0.91799 -1.59000 -7.74900 1 Ga 7.96353 182 END *!!&& Local Variables: *!!&& input-program-name: "feff" *!!&& End: *%# Input-mode Time-stamp: <1999/08/31 12:15:53 bruce>