[Wien] convergence problem

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Tue Jan 20 08:45:27 CET 2004

> I want to calculate the bandstructure of a primitive cubic alloy, but it's
> not converging (oscillating).
> I got some ideas from the UG and the mail-list archive:
> 1.  smaller broyden factor
> 2.  increase RKmax

One would need to see what means: "it is not converging".

grep :dis case.scf
grep :ene case.scf

Smaller broyden facter (don't forget to   rm *.broy*

TEMP or GAUSS broadening with larger smearing (0.050), but reduce it later!

different (better) k-mesh

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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