[Pw_forum] About Pseudo-Potential generation

[Lawrence Lee]

Dear Paolo,

Thanks very much for your answering. But I still do not fully understand your answers about fractional occupation.

In my example, some may use [Ne]3s1.5 for Mg. And you said that this is for computational convenience. Can you elaborate more on this point?

By the way, if this config is used, should I correspondingly set zval=1.5 , instead of let it default?

Thanks a lot!

Lawrence

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