[QE-users] Regarding the error in routine card_atomic_species

[Zahra Mosleh]

On 2021-09-24 14:22, Zahra Mosleh wrote:

> Hi,everyone.
> 
> I want to perform Scf calculation using quantum espresso. In the Input 
> describtion of PW , naming an atom as X_* is allowed and
> 
> max total length cannot exceed 3 characters (Card: ATOMIC_SPECIES). 
> However , as I test, if X has four letters (for example Ni11),
> an error will occure as followed and If I switch Ni11 to V, the error 
> dissappear.
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine card_atomic_species (10):
> two occurrences of the same atomic label
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> how can I make this work if I need to name this way? Could  anyone 
> suggest me the solution for this problem?
> 
> Thank in advance,
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