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

[Pang Rui]

Thank you very much! You really help me a lot. It worked for me. 

Best wishes!


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:
>> 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
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>> -- 
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Université Paris 6
>> +33 (0)1 44 275 084 / skype: paulatz
>> http://www.impmc.upmc.fr/~paulatto/
>> 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

-- 
PostDoc
Department of Physics, South University of Science and Technology of China