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[Damien Caliste <damien.caliste@cea.fr>]

Hello,

Le 09/06/2009, Rob <spamrefuse@yahoo.com> a écrit :
> I tried to simulate a TaON crystal, by putting in the three atoms in
> the input file. I make GEO output files, which only lists three Ta
> atoms:
> typat 1 1 1       # One of each type as specified in znucl
typat is not the number of atoms per species, but the species of atom
per id.

So in a box with 6 atoms and 3 species, it should be like:
typat 1 1 2 1 1 3
to say that the two first are first kind, the third of second kind,
then two first kind again and one last third kind.

So here, you specified three Ta in your input file.

Damien.