​dear Gavin On what you said about clmextrapol_lapw when only lattice parameter is changed ( i mean the procedure that you mentioned): I read somewhere, that after run save_lapw , just changing the lattice parameter to new one and running run_lapw, is sufficient. I do that and the new lattice parameter converge very fast. Now i am not sure about the results. Is this method correct and is the result valid?
Sincerely.
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html