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Author Topic: Pseudopotential to use for Cr metal  (Read 2102 times)

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Offline Manish95

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Pseudopotential to use for Cr metal
« 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.
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Offline Ulrik G. Vej-Hansen

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Re: Pseudopotential to use for Cr metal
« Reply #1 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.
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