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.
Problem with optimization
Moderator: bguster
-
alexmoratalla
- Posts: 2
- Joined: Wed Mar 02, 2011 12:42 pm
Problem with optimization
Alejandro Molina-Sánchez
University of Luxembourg
University of Luxembourg
Re: Problem with optimization
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
Can you send your log so we can have a better idea what the problem is?
Simon