[Re:03] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 25, 2014 (Tue) 21:21:32

by Hitoshi GOMI

Hi Bibicha,

> the structrure on which I work is Fe2S, the unit cell is a square with 8 atoms.

I do not know the structure of the Fe2S component. Do you mean FeS2 pyrite?
But the input file seems to have FeS chemical formula.
Also, what does "square" means? Cubic lattice? or 2D crystal?

Anyway, atomic positions may be incorrect.
The lattice point is specified with the Cartesian coordinate or or with the primitive vector.
In either case, prefactor should be smaller than one, otherwise, the atom goes out of the unit cell.

Hitoshi