On Apr 20, 2012, at 19:12 , Peng Chen wrote: > the energy in the test with spherical waves is a little lower than > that from all electron calculation. Is it reasonable?
I also noticed this. It only happens when you have deep d or f states. I have never been able to figure out why. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
