Dear all, I am doing a calculation with SCAN metaGGA functional, which require norm-conserving pseudopotentials (NCPP).So far, I understand there're two NCPP sources: one from the PseudoDojo database and one from the SG15 set. For my calculations, I find my calculations can converge well with SG15 but not with PseudoDojo pseudopotentials.This is still okay, but there's a problem that SG15 NCPP does not have wavefunctions component (hence unable to get projections for PDOS, etc).(I use the version 1.2 of SG15, e.g. Cu_ONCV_PBE-1.2.upf from http://www.quantum-simulation.org/potentials/sg15_oncv/) Browsing the mailing list and the web leads me to pipidog's set of regenerated SG15 that contains the wavefunction components:https://github.com/pipidog/ONCVPSP However, there's no scalar relativistic Hg pseudopotential in the above set. I can't use the full relativistic one because it requires noncollinear+spin orbit calculation which is not implemented for metaGGA in QE.(In collinear calculation, using the full relativistic pseudopotential leads to error in routine cdiaghg: eigenvalues failed to converge.) Have any of you regenerated the SG15 NCPP successfully for scalar relativistic Hg to include the wavefunctions? If you have, can you share it with me, please? Alternatively, are there other sources of NCPPs with wavefunction components that I can try, beside the SG15 and PseudoDojo database?
Thank you very much,Alpin N. TatanUniversity of Tokyo.
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