[QE-users] vc-relax calculation for meta-GGA SCAN function

[mshoaibce at gmail.com]

Dear All,

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I am a beginner to DFT and I want to perform a SCF and DOS calculations using meta-GGA SCAN function. Before these (SCF and DOS) calculations, I want to do a “vc-relax” calculation but when I start “vc-relax” using SCAN, I get an error that says like, stress calculation is not possible for spin polarized SCAN function. So seems like I have to do “vc-relax” without SCAN and after “vc-relax” I can use SCAN function for SCF and DOS calculation. Since output of “vc-relax” is sensitive to pseudopotential and exchange function type, what type of pseudopotential and exchange function I should use for “vc-relax” in this case or is there any way to perform spin polarized “vc-relax” calculations using SCAN? I am using QE version 6.3

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Thanks,

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Shoaib Muhammad

Department of Energy Science

Sungkyunkwan University,

Suwon, Korea

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