On Mar 16, 2011, at 19:01 , Nicola Marzari wrote: > Worse case scenario: download/compile the fritz-haber pseudopotential > code, generate the troullier-martins Ti there, and convert it to UPF > with the fhi2upf tool in the upftools directory of Q-E.
this can be done directly with the "atomic" code in QE. Generating a single-channel norm-conserving PP without semi-core states is trivial and well documented. 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
