ATOMS

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Standard

ATOMS

For real space calculations, ATOMS specifies the Cartesian coordinates (in Angstroms) and unique potential indices of each atom in the cluster , one atom per line. For reciprocal space calculations, the ATOMS card lists the atoms in the unit cell. See the discussion of the POTENTIALS card and the COORDINATES card for more info on how to specify atom types and coordinates.

An auxiliary code, atoms, can generate a real-space ATOMS list for crystals from crystallographic data

* a real-space example : the SF6 molecule
 ATOMS
 * x     y     z    ipot  SF6 molecule
   0.0   0.0   0.0   0    S K-shell hole
   1.56  0.00  0.00  1    F 1st shell atoms
   0.00  1.56  0.00  1
   0.00  0.00  1.56  1
  -1.56  0.00  0.00  1
   0.00 -1.56  0.00  1
   0.00  0.00 -1.56  1

* a reciprocal-space example : the hexagonal (wurtzite) GaN crystal
* see the LATTICE card for the corresponding lattice vectors
ATOMS * this unit cell contains 4 atoms
* x y z ipot tag distance
0.288675130000 0.500000000000 0.000000000000 1 Ga
0.577350270000 0.000000000000 0.811850000000 1 Ga
0.288675130000 0.500000000000 0.609700000000 2 N
0.577350270000 0.000000000000 1.414242700000 2 N
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