[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
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------




More information about the Wien mailing list