Dear Wien2k community,
I would like to calculate phonon dispersion in a wurtzite system. What
convergence values (-ec , -cc and -fc) do you suggest to perform the
structure optimization before the forces calculation in the distorted cells
? And for these forces calculation ?
Just a curiosity, when optimizing internal parameters with MSR1a, does
"tolf" (case.inM) have any effect ?
All the best,
Luis
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
