[Pw_forum] question on the naming method of atomic species.
lorenzo.paulatto at impmc.upmc.fr
Mon Aug 4 09:07:58 CEST 2014
You would need to modify the code in a bunch of places, as currently
only 3 letters in total are allowed for the species name. I recommend
you just se "Nia" or just invent a new name that suits you.
On 08/03/2014 04:15 PM, Pang Rui wrote:
> In the Input describtion of PW, naming an atom as X_* is allowed. However,
> as I test, if X has two letters, an error will occure as followed(take the
> attachment as an example)
> "Error in routine read_cards (1):
> species Ni_a in ATOMIC_POSITIONS is nonexistent"
> If I switch Ni to C, the error dissappear.
> My question is, how can I make this work if I need to name this way?
> Thanks for any suggestion.
> Best wishes
> Pw_forum mailing list
> Pw_forum at pwscf.org
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users