Question about functionals and pseudo potential

[SHANG_Yuxuan]

Dear all,

I'm a new user for VASP.

May I ask is it meaningful that I choose different functionals and pseudo potential for computation.

Like, I tend to choose PBEsol since I'm working with solid system. However, I only have potpaw_PBE.64 after purchasing the VASP.

Can I just use GGA = PS in the INCAR and PBE for POTCAR.

Or if it's not a correct way, where can I find the suitable pseudo potentials?

Thank you

[marie-therese.huebsch]

Hi,

Thanks for the great question! I think the advice printed to the stdout might spawn too much worry. Generally, there are LDA-CA and GGA-PBE POTCAR files available on the portal. The transferability from one exchange-correlation functional to another is quite good, so you may even choose an LDA functional, e.g., by setting GGA=CA (sorry for the misleading tag name), in combination with a PBE POTCAR.

Best regards,
Marie-Therese

[SHANG_Yuxuan]

Thank you very much.

You released my worries.