[Pw_forum] question on the naming method of atomic species.
pang.r at sustc.edu.cn
Fri Aug 15 14:46:56 CEST 2014
Thank you very much! You really help me a lot. It worked for me.
On Mon, 04 Aug 2014 09:07:58 +0200, Lorenzo Paulatto
<lorenzo.paulatto at impmc.upmc.fr> wrote:
> 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:
>> In the Input describtion of PW, naming an atom as X_* is allowed.
>> as I test, if X has two letters, an error will occure as followed(take
>> 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
Department of Physics, South University of Science and Technology of China
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