ABINIT Discussion Forums

Hi everybody.

I am trying a while (more than a while, in fact) to optimize the lattice parameters of my unit cell. If I set optcell = 1, the output acell does not differ from the input, even I set far from the expected value. Moreover, if I set optcell = 6 or 9, it seems to work fine. Someone has ever had this problem?
The flags for this optimization are the standard.

Regards,

Alejandro.

Have you checked rprim? It's possible that acell is fixed but rprim changes.

Can you send your log so we can have a better idea what the problem is?

Simon