Hello All I am going to do phonon calculations for Ba, Ga, Ge semiconductor alloys but their available pseudopotentials are not of the same type. They have different exchange correlations functionals. Do I have to generate all necessary pseudopotentials myself? Are these differences between XC functionals negligible? For example can I apply Ga.pw91-n-van.UPF and Ge.pw91-n-van.UPF along with Ba.pw91-nsp-van.UPF? Are above mentioned pseudopotentials proper for phonon calculations? I don't know exactly the meaning of pw91, pbe, n,van,nsp,meta,tm ,.... abbreviations. Where can I find a comprehensive information about them?
Best regards,Payam Norouzzadeh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100425/e8d26a12/attachment.htm
