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Cu metal


 

Cu, fcc metal, 4 shells. The list of atomic coordinates (ATOMS card) for crystals can be produced by program ATOMS. Thus instead of giving long atoms list, we present a short 'atoms.inp' file. For connection with EXAFS fitting programs see Section 3 and also the PRINT card on page gif.

TITLE Cu crystal, 4 shells
* Cu is fcc, lattice parameter a=3.61 (Kittel)

*Cu at 190K, Debye temp 315K (Ashcroft & Mermin)
DEBYE  190  315 0

POTENTIALS
  0  29  Cu0
  1  29  Cu

ATOMS
atoms list is generated using atoms.inp file below
--------------------------------------------
title Cu  metal  fcc a=3.6032
fcc                   ! shorthand for F M 3 M
rmax= 11.13   a=3.6032
out=feff.inp          ! index=true
geom = true
atom
!   At.type    x    y    z
Cu       0.0  0.0  0.0
--------------------------------------------



John J. Rehr
Thu Jul 1 14:31:17 PDT 1999