[Wien] volume optimization and force minimization

[shamik chakrabarti]

Dear Wien2k users,

                            I have a question regarding volume optimization
and force minimization.

If I do volume optimization and force minimization for non magnetic
calculation and then use that optimized volume and structural coordinates as
input for the calculation of volume optimization and force minimization
including spin polarization, spin orbit coupling term and LDA+U term, then
whether I get the correct optimized values for both volume and coordinates
of the structure which really need those corrections?

If I want to do volume and coordinates optimization including those
correction terms from the begining then it will take a very long time. But
if we do the optimization using non magnetic calculation to reach closer to
the actual energy and force minima and then put those optimized structure
for non magnetic calculation for the optimization of the structure having
those corrections it may take lesser time to reach the actual minima. But
whether we really get actual minima in this way?

The above two questions actually are the same questions. I am very sorry for
that reapeating. Actually I want to make clear my intentions to the wien2k
users.

Thanks in advance.

regards,
Shamik Chakrabarti
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100224/768d5d5f/attachment.htm>