[CP2K-user] Hybrid DFT for TiO2 surface
chsiv... at gmail.com
Tue Dec 3 13:13:30 UTC 2019
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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