[CP2K-user] Hybrid DFT for TiO2 surface

Siva Chiriki chsiv... at gmail.com
Tue Dec 3 13:13:30 UTC 2019

Hi all,

I was unable to use ADMM calculations for hybrid DFT (PBE0) calculation on 
surface TiO2 surface containing V and O and H atoms types along with Ti.

Simple PBE0 (PBE+HF) is working for water system provided in the tutorial 
section based on the HF-basis set. But as soon as if I want to use my 
surface then PBE0 is not working with mol_opt basis_sr_gth sets and also 
for Ti and V there are no HF_basis sets. 

As suggested by the tutorials section of hybrid DFT, I tried to use ADMM 
but it is saying that AUX_BASIS_SET not activated.

Please can anybody suggest me input basis sets and potential files for 
doing PBE0 calculations for surface containing element types (Ti, V, H,O) 
without ADMM or please tell me the why ADMM is not working with PBE0. 
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