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QijingZheng / VaspBandUnfolding

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
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Calculate Coulomb Integrals from VASP output #27

Open reda-moukaouine opened 4 weeks ago

reda-moukaouine commented 4 weeks ago

image image 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 commented 3 weeks ago

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 commented 3 weeks ago

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 commented 3 weeks ago

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

reda-moukaouine commented 3 weeks ago

thanks! take your time