Hello,
I am now doing the defect calculation, So I need to use WAVECAR files. And I also wrote a script which can read the wavefunction from WAVECAR. My question is: whether the CPTWFP part in WAVECAR only include the coefficients of the plane wave for one energy level? Moreover, whether the coefficients is normalized? I took the dot product of one wavefunction with itself. However, I don't know why the result doesn't equal to 1.
Thanks for any help.
Problem about coefficients in WAVECAR
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limaojlu
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Problem about coefficients in WAVECAR
Last edited by limaojlu on Mon Dec 28, 2009 5:31 am, edited 1 time in total.
Xian-Bin Li
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support_vasp
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Re: Problem about coefficients in WAVECAR
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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