[Wien] Parallel for spin-polarized 1-kpoint?

[Peter Blaha]

> I was wondering if it would be possible to do a sort of parallelized
> calculation for spin-polarized cases with a single k-point, for
> dual-CPU computers.
> 
> Specifically, can the up and dn spins be run simultaneously for
> lapw1 and lapw2?

In principle this is possible and there should be no conflict.
You have to modify your runsp_lapw. Basically try to run bot spins in 
background and put a "wait" statement afterwards (but you cannot use 
"totalexec").

However, I wonder what case is it that you have a magnetic solution and 
only one k-point ? This might be good only for "atoms", but even for 
supercell-solids I'd expect a few k-points are necessary.

Regards

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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