[CP2K-user] [CP2K:20710] Different kind of potentials: Basis-set and pseudo-potential of atomic kind 'Ga' were optimized for different valence electron numbers.

[Michela Benazzi]

Hello everyone,

I am running MD on a system of 500 Ga atoms in a 21x21x21 box (liquid 
density) at 1 atm and 30 C. I am using GPAW, PBE, single zeta and q3 BLYP 
potentials.

I just got this error: "Basis-set and pseudo-potential of atomic kind 'Ga' 
were optimized for different valence electron numbers.".

I found a thread of someone who had the same issue with a Pt simulation, so 
I think I should try to increase to q13 BLYP potential, also available in 
CP2K. However, I want to make a more informed decision: is q13 enough? What 
is q# for potentials? I tried looking for literature and methods online but 
could not find an explanation.

I would love some advice. Thank you kindly!

Michela

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