epsilon.cplx.x complains jdftx wfn not normalized, off by about .02

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mike marchywka

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Oct 9, 2025, 1:40:53 PMOct 9
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I'm using an isolated water molecule similar to the jdftx example on 
their website. I added a few more empty states and the gw dump code
but otherwise similar.
I took a look at the real space waverfunctions dumped separately to test
some code and they appear to vary by almost 10 percent in some cases
and my normalization agrees with epsilon's message. Presumably this
is an issue with jdftx or integration scheme. But for now I just wanted
to proceed with this value but can't find a keyword to accept it.
Are there issues with charge neutrality or something that come up?

Thanks.

mike marchywka

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Oct 9, 2025, 3:04:39 PMOct 9
to BerkeleyGW Help, mike marchywka
wrong pseudopotentials seems to run ok now...
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