[Wien] Suggestion for LOPW error

David Tompsett dat36 at cam.ac.uk
Thu Feb 9 18:23:28 CET 2012


Dear All,

There have been several discussions over the past year regarding errors of
LOPW plane waves exhausted in high symmetry cells. I have recently come
across the same problems in a cubic (space group 212) cell. I could only
avoid them by taking RKmax up to 9.5. This however, seems to be nearing the
point of overcompleteness in the basis set?


More information about the Wien mailing list