[Ifeffit] [ATOMS] supercell input file

Mauro Rovezzi rovezzi at esrf.fr
Fri Sep 19 09:40:04 CDT 2008

Dear all,

I would like to submit to your attention a problem with Atoms that I 
still do not understand. What I would like to do is to generate a FEFF 
input file starting from a supercell, that is repeating the unit cell 
NXxNYxNZ times and create the crystal with the resulting box.

An example is given in the attached _test-atoms.inp_ created following 
this procedure: from wurtzite GaN (a,c cell parameters) that we describe 
with 2 atoms I reduce the symmetry and I use 4 atoms, then I create a 72 
atoms supercell - 4*(3x3x2) - that has 3ax3ax2c dimensions and finally I 
tell atoms to use "P1" space group in order to replicate the supercell 
in x,y,z space and shift at the center the absorbing atom.

Here the *problem*: the resulting _test-feff8.inp_ present good values 
of distances but strangely it has generated an additional Fe potential 
(there is just 1 Fe absorbing atom in the box/list). This is annoying 
because I have to remove manually the wrong "ipot" to run FEFF.

Is it a stupid mistake generating the Atoms input file or is it an odd 


PS: Atoms 3.0.1 (linux) 05/08/15
PPS: Do not pay attention to coordinates and distances, these are just 

Mauro Rovezzi <rovezzi at esrf.fr>
PhD student - GILDA BM08 c/o ESRF (Grenoble, FR)
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