CIF

From FEFF

CIF

cif_file - Standard

This card specifies the name of a file containing the structural information in CIF format. Currently it works only in conjunction with RECIPROCAL, i.e., for k-space calculations. CIF is incompatible with ATOMS, LATTICE, SGROUP, and COORDINATES. Compatibility with REAL will be provided in a future version of feff. POTENTIALS is not required with CIF, as the potential types will be generated automatically. However, POTENTIALS can be used to set the details (angular momentum cutoffs and spin variables) of the potentials. See (K-space FEFF) for more information. While both relative and absolute paths are supported, we recommend copying the ‘.cif’ file to the working directory to avoid mistakes and confusion. CIF currently requires that RECIPROCAL, TARGET, and KMESH are also set. Note that TARGET in conjunction with CIF refers to the list of atoms as given in the ‘.cif’ file (i.e., a list of the crystallographically inequivalent atom positions in the unit cell).

* the file GaN.cif defines the unit cell of hexagonal (wurtzite) GaN :
   CIF  GaN.cif
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