[Pw_forum] Neb calclution -Error in routine engine_to_path_pos (2): inconsistency of atomic species

[Paolo Giannozzi]

On Sat, Dec 19, 2015 at 1:17 PM, Elham <e.chemistry83 at gmail.com> 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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