[Pw_forum] About Pseudo-Potential generation

[Lawrence Lee]

Dear all,

I have serveral questions about PP generation. Please forgive me if there are any stupid question as I am a new in this field.

(1)
Comparing Rabe-Rappe-Kaxiras-Joannopoulos and Troullier-Martin pseudization, it seems that the former is simpler. But actually which one is better? Do each of them have their particular advantages.

(2)
What's the difference between using one channel as the local PP and pseudizing the all electron potential.

(3)
Sometimes, one will use fractional occupation such as [Ne]3s1.5 for Mg. Why's that?

(4)
If I want to do high pressure calculation later, does it mean that I must use a small core radius.

Thanks for helping me!

Lawrence


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