[Pw_forum] question on the naming method of atomic species.

[Lorenzo Paulatto]

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.

kind regards


On 08/03/2014 04:15 PM, Pang Rui wrote:
> Hi,everyone.
> 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
>
>
>
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> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
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