On Sat, Dec 19, 2015 at 1:17 PM, Elham <[email protected]> wrote:
atomic positions: > C 12.0107 C.pbe-van_bm.UPF > Fe 55.8450 Fe.pbe-nd-rrkjus.UPF > N 14.0067 N.pbe-van_bm.UPF > O 15.9994 O.pbe-van_bm.UPF > these are not "atomic positions". The error you get means that there is a mismatch between atomic types in the first image and in the following ones (they must be the same). It has nothing to do with pseudopotentials being ultrasoft or not Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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