[Wien] FSM in parallel?
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Sat Oct 16 10:30:54 CEST 2004
> Does the fixed spin moment procedure work in parallel at all? I have
> tried it with several different compounds (runfsm_lapw -p -m xx with xx my
> intended moment) and the result never has the correct moment, even once
> the calculation is converged (and it does converge with no other
> problems). Serial calculations of the same systems with FSM work just
> fine. I note that the message "parallel version not tested" comes up -
> should I take this to mean that only the serial version works? If anyone
> has successfully run FSM calculations in parallel, I would welcome your
> advice.
I just rechecked it on a small example. It looks ok (still printing the
warning..).
Be sure to use the recent WIEN2k_04.10 version and that you do not have a
"wrong" case.in2_fsm file, since this will be used when present).
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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