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? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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