On Oct 6, 2011, at 16:03 , valemar at cab.cnea.gov.ar wrote: > I 've doubts about if the pseudopotential of Fluorine is correct. > I proved with a simple test system like fluorine bulk
a simpler test is the HF or F2 molecule. There are data for F in atomic_doc/pseudo_library: you can try to use those to generate a new F pseudopotential. Please let us now which pseudopotentials exactly you think are bad 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
