[CP2K-user] [CP2K:20718] Re: Different kind of potentials: Basis-set and pseudo-potential of atomic kind 'Ga' were optimized for different valence electron numbers.

[Michela Benazzi]

Thank you so much, Frederick!

That helped a lot.

Michela

On Saturday, September 14, 2024 at 12:53:49 PM UTC-4 Frederick Stein wrote:

> 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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