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 [email protected]<mailto:[email protected]> - www.iciq.es<http://www.iciq.es/> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
