[CP2K-user] [CP2K:20712] Re: Different kind of potentials: Basis-set and pseudo-potential of atomic kind 'Ga' were optimized for different valence electron numbers.

[Frederick Stein]

Dear Michela,
Given the basis set file BASIS_MOLOPT in your input file, check the q# of 
the basis set in use. Often, they have two names, a short one and a long 
one. The latter contains the number of electrons, here 13.
In case the number of electrons is not provided, check the basis set 
itself. The manual gives some hints (compare 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BASIS.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.BASIS.DEFAULT_KEYWORD). 
The essence is that each block of functions (in your case one) starts with 
several numbers in the format
n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
The first number is ignored and kept for reasons of compatability. With the 
name of the basis set, the number of orbitals and the periodic table, you 
can determine the number of electrons yourself.
Best,
Frederick
Michela Benazzi schrieb am Samstag, 14. September 2024 um 18:38:33 UTC+2:

> 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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