[CP2K-user] Calculating X-ray absorption spectra with hybrid functional

[Chang Liu]

Hi,

I am new to CP2K and I intend to calculate the C/O 1s XA spectra of a model 
where CO and O coadsorb on Ru(0001) with PBE0. I have a few questions on 
GAPW calculations with CP2K:

1. Is it possible to use the basis set & ECP potential for Ru def2-SVP from 
EMSL for such calculations? I have tried to conduct a simple calculation of 
a Ru dimer but I got the error " An invalid potential type <ECP> was 
specified for the atomic kind <Ru". 

2. Is it possible to calculate XA spectra with hybrid functionals? 

3. Is there any recommended basis set for Ru? I found GTH basis sets with 
"MOLOPT" in the default library, but I guess it is not good if I want to 
calculate with PBE0 due to the diffuse functions. 

I have attached the input, the output the basis set and the potential 
files. The basis set was adapted from the deMon2k format, which is very 
close to that of CP2K, and the potential format seems to be identical with 
CP2K. 

Could you please help? Thank a lot!
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