[Pw_forum] choosing pseudopotential

[Никита Вакула]

Dear QE-users,

My question in regards to choosing pseudopotentials: after optimizing diamond unit cell parameters and calculating bulk modulus I obtained different values for different pseudopotentials: using C.pbe-n-kjpaw_psl.0.1.UPF bulk modulus is around 1000 GPa (totally wrong), but when using C.pbe-n-rrkjus_psl.0.1.UPF or C.pz-vbc.UPF the corresponding values are between 460-470 GPa (pretty good). Thus, do these results mean that C.pbe-n-kjpaw_psl.0.1.UPF is wrong or I'm doing something wrong?

Thank you in advance,
BR,

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