[Pw_forum] different XC functionals
payam.norouzzadeh at gmail.com
Sun Apr 25 03:25:30 CEST 2010
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
Are above mentioned pseudopotentials proper for phonon calculations?
I don't know exactly the meaning of pw91, pbe, n,van,nsp,meta,tm
Where can I find a comprehensive information about them?
Best regards,Payam Norouzzadeh
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