[Wien] can I change mixing on the fly?

[Peter Blaha]

> Can I change mixing scheme and parameter (by editing case.inm) while the scf
> calculation is still running?

Generally yes, no problem. A few things to care:

BROYD: small changes to the mixing parameter are usually ok, for large changes
       (0.4 --> 0.1 or below) rm *.broy*

BROYD --> PRATT:  no problem, but do  rm *.broy*

PRATT --> BROYD:  no problem, but again make sure no old *.broyd* files are
                  present.

PS: don't do it at the moment when mixer is running!!
                                      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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