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QuantumATK => General Questions and Answers => Topic started by: Manish95 on January 30, 2019, 13:29

Title: Pseudopotential to use for Cr metal
Post by: Manish95 on January 30, 2019, 13:29

Which pseudopotential should be used for metal (Cr)? I am performing geometry optimization with Cr molecule on top of monolayer MoS2 and using OMX pseudopotential for Mo and S atoms.

Title: Re: Pseudopotential to use for Cr metal
Post by: Ulrik G. Vej-Hansen on January 30, 2019, 14:21

We recommend the PseudoDojo pseudopotentials, hence the choice of them as defaults. Otherwise, I would recommend that you either use the same type as for the other elements, or test those that are available to find the best fit for your purposes.