[Pw_forum] Antiferro

[Hande Ustunel]

Dear Naol,

Your problem is probably what it says in the error, that is you have
overlapping atoms. You have either put in wrong atomic positions or are
confused about how to use parameters and options such as celldm, alat
etc. In either case I suggest using xcrysden to visualize your structure
before submitting it. Atomic positions should not be guessed but should be
taken from some preexisting data, try someting like :

    http://cst-www.nrl.navy.mil/lattice/

Best,
Hande

On Thu, 16 Oct 2008, Naol Regassa wrote:

> Dear sir we were doing our scf calculation on peroviskites (CaMnO3)
> and we know that it is fcc or orthorohmbic G-type antiferro with 10
> atoms. When we prepare our input try to excute it tells us that we
> have an error like 'wrong atomic positions(coordinates)' or 'existance
> of overlaping of atoms'. What should we do to find(guess) the atomic
> positions?
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-- 
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande