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, -- N V -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130329/184c10de/attachment.html
