[gpaw-users] LCAO DZP basis set for Cr

[Ask Hjorth Larsen]

Hi

2012/7/17 Ulrik Grønbjerg Andersen <ugan at fysik.dtu.dk>:
> Hi Ask
>
> Thanks for taking time to look at it. I have attached the entire txt-output from the relaxation. The two lowest layers are fixed.
>
> I am in the process of checking that FD mode provides a more reasonable behaviour, but it needs to run a bit more before I can conclude anything. So far it looks ok.

Well, I figure that since this abominable Fortran programme (arpack in
this case) isn't working anyway I might spend my time at least
slightly productively.

So let's see.  It looks reasonably frightful.  I assume there are some
constraints?  The "optimization" increases the total energy by about
20 eV, so clearly something is quite off.  Either the forces are wrong
or the optimizer is not moving the atoms sensibly.  Can you try this
without constraints?  What I don't quite get is that the forces are
very high when the "optimization" ends, indicating that it apparently
did not end due to a simple "fmax"-style criterion.

Can you provide some more info on what is going on?  Maybe the script?

Regards
Ask