[Pw_forum] About Pseudo-Potential generation
Lawrence Lee
lawrence_lee_lee at yahoo.com.hk
Thu Jan 25 13:44:12 CET 2007
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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