[Pw_forum] Pw_forum Digest, Vol 96, Issue 22

[Lorenzo Paulatto]

On Tuesday, July 28, 2015 10:35:35 PM Giovanni Cantele wrote:
> Beware, this IS NOT the Li 1s state, but the projection on the wfc #1, which
> is an s state! What is the wfc #1 is seen in the stdout file of projwfc.x,
> after the lines:

This is actually not guaranteed, it could be the 1s or 2s depending on the 
pseudopotential. Most recently-generated pseudos have the correct label for 
the wavefunctions, hence 2s would appear as 2s, no matter if an 1s is there or 
not.

kind regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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