[Pw_forum] Pseudopotential with semicore states
e kb
eminekb at yahoo.com
Mon Oct 9 10:46:40 CEST 2006
Dear all,
I am trying to generate a pseudopotential with semicore states,
INPUT_LD1 file was very useful (thanks)
but there is this sentence that i still couldnt understand what is exactly meant:
(at Section 3.1 )
"...use semicore states ONLY to produce the PP, use semicore
AND valence states (if occupied) to make the unscreening."
It might be a very easy question, but i really couldnt get.
Why should i use ONLY semicore states to produce PP,
why not the -occupied- valance states at that step?
Thanks,
Emine Kucukbenli
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