Sorry,

I have tested another system without the

!                    vdw_corr = Grimme-D2, ! DFT-D2 dispersion correction

it unfortunately crashed at the step

"     add environment contribution to local potential"


I will investigate further.




Dr. Huu Chuong Nguyën (Bob)

Postdoc Researcher - Group of Prof. Núria López

Institute of Chemical Research of Catalonia (ICIQ)
The Barcelona Institute of Science and Technology

Av. Països Catalans 16 - 43007 Tarragona (Spain)

PB-12 Huu Chuong Nguyën - PERSONAL

hngu...@iciq.es<mailto:u...@iciq.es> - www.iciq.es<http://www.iciq.es/>


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