Dear all,
I am trying to relax a system in which methanol is kept at 7
ang distance from Au atom doped in graphene. For this I am using
generalized gradient approximation (GGA) with the PBE exchange-correlation
functional and *Vanderbilt ultrasoft pseudopotential*. But methanol is
getting dissociated.
But when I am taking the above mentioned pseudopotential for
Au only and *RRKJUS ultrasoft pseudopotential* (GGA with the PBE
exchange-correlation functional) for other atoms ( C, H and O) then
methanol is not getting dissociated at the distance of 4 ang only.
So I want to ask is it correct to take two different
pseudopotential together for further calculation (e.g. nudged elastic band
calculation)
Thank you in advance.
Thanks and Regards,
Neha Bothra,
Ph.D student,
JNCASR,
Bengaluru, India.
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