[QE-users] Regarding the error in routine card_atomic_species
Zahra Mosleh
z.mosleh at ph.iut.ac.ir
Fri Sep 24 12:52:30 CEST 2021
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). But
, as I test, if X has three letters (for example Ni1),
an error will occure as followed and If I switch Ni1 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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