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Calculate Coulomb Integrals from VASP output #27

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reda-moukaouine opened this issue Oct 10, 2024 · 4 comments
Open

Calculate Coulomb Integrals from VASP output #27

reda-moukaouine opened this issue Oct 10, 2024 · 4 comments

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@reda-moukaouine
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I'm trying to calculate coulomb integrals using vaspbandunfolding and compare it to VASP generated FCIDUMP file, when i use my own output files instead of the provided examples, it gives the following error. I don't know if it's a matter of VASP version because i tried different output files. Thanks in advance.

@Ionizing
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I'm not sure how to tweak it since I have no idea on how to reproduce it.
If you want a quick response, please provide an MWE (minimal working example) to reproduce this issue, or I have to guess what is your input and your environment.

@reda-moukaouine
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Sorry for the late reply, thanks in advance. Please find attached a link detailling what i mentioned. Instead of trying to generate a text file containing all coulomb integrals, i try to print only one integral values, still gives the same error:
https://drive.google.com/drive/folders/1u23gcBp-fTZWcRsDHByhU7MJjN8zTOHM?usp=drive_link

@Ionizing
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Thanks for the reply, I'll take a look at it once I have spare time.

@reda-moukaouine
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thanks! take your time

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