Dear Laurence Marks Sir,
We are doing calculation on a system
which has Fe atom as the most atomic numbered atom. Other atoms have less
atomic no. than Fe. Then is it really necessary to include spin orbit
coupling term for this system?otherwise we can excl
Dear Laurence Marks Sir,
Thank you very much for your reply.
What we can do then.we optimize both volume and coordinates including
spin polarization and GGA+U and take this as the optimized structure as far
as the theory is concerned. Then we take that stru
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 volu
Sorry, I am not an expert on Fe although I think you only want
spin-orbit for heavy atoms.
2010/2/24 shamik chakrabarti :
> Dear Laurence Marks Sir,
> ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? We are doing calculation on a system
> which has Fe atom as the most atomic numbered atom. Other atoms have le
No, you cannot compare energies with/without spin-orbit, they are
different physics. You could optimize the volume after adding it in
(not internal co-ordinates) and this would be reasonable to do.
2010/2/24 shamik chakrabarti :
> Dear?Laurence Marks Sir,
> ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? Tha
Unless something has changed, forces are not implemented for
spin-orbit correctly so you cannot do a force minimization with them
(unless you do some tricks, i.e. minimize the enegy by hand not using
the code).
For spin/U the question is how large a difference does this make to
the electron densit
6 matches
Mail list logo
