Which pseudopotential/functional for elastic constants?
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Holotype
Which pseudopotential/functional for elastic constants?
Since different functionals give different bond lengths, which functional would give the best results for calculating elastic constants? Or, can I use PBE and specify RWIGS in the INCAR file? I'm not sure how to determine an optimal RWIGS. Any help would be appreciated. Also, I'm wondering where I can obtain HSE06 POTCARs. It doesn't seem to be something I can download (I haven't been able to find the files anyways).
Last edited by Holotype on Tue Aug 07, 2012 5:36 pm, edited 1 time in total.
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support_vasp
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Re: Which pseudopotential/functional for elastic constants?
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