Dear sapna and Rui I have a question about this topic.
I confused about choice of pseudo potential for system about this atoms (C,N,O,Fe) C 12.0107 C.pbe-van_ak.UPF Fe 55.8450 Fe.pbe-sp-van_ak.UPF N 14.0067 N.pbe-van_ak.UPF Ecut optimum: ecutwfc = 58.0, ecutrho = 580.0, C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF Fe 55.8450 Fe.pbe-nd-rrkjus.UPF N 14.0067 N.pbe-n-rrkjus_psl.0.1.UPF Ecut optimum: ecutwfc = 40.0, ecutrho = 400.0, Should all atoms have the same pseudo potential? I would like choice PBE-GGA pseudo potential. What other parameter for choice best pseudo potential is needed? Best Regards Elham Ashori
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