COORDINATES

From FEFF

Useful

COORDINATES i Useful

i must be an integer from 1 through 6. It specifies the units of the atoms of the unit cell given in the ATOMS card for reciprocal space calculations. If the card is omitted, the default value icoord = 3 is assumed.

  1. Cartesian coordinates, Angstrom units. Like feff - you can copy from a real-space feffinp file provided that your LATTICE vectors coincide with atoms in that feff.inp file.
  2. Cartesian coordinates, fractional units (i.e., fractions of the lattice vectors ; should be numbers between 0 and 1). Similar to feff.
  3. Cartesian coordinates, units are fractional with respect to FIRST lattice vector. Like SPRKKR. (default)
  4. Given in lattice coordinates, in fractional units. Like WIEN2k (but beware of some `funny' lattice types, e.g. rhombohedral, in WIEN2k case.struct if you're copy-pasting )
  5. Given in lattice coordinates, units are fractional with respect to FIRST lattice vector.
  6. Given in lattice coordinates, Angstrom units.
* Say that a diamond lattice has been defined as :
LATTICE P 6.0
0.0 0.5 0.5
3.4. SPECTRUM INFORMATION CARDS 19
0.5 0.0 0.5
0.5 0.5 0.0
* Now the atoms can be entered as :
ATOMS
0.0 0.0 0.0
1.5 1.5 1.5
COORDINATES 1 * or 6 for this example
* Or another way is :
ATOMS
0.0 0.0 0.0
0.25 0.25 0.25
COORDINATES 2 * or 3, 4, and 5 for this example
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