VaspBandUnfolding icon indicating copy to clipboard operation
VaspBandUnfolding copied to clipboard

Calculate Coulomb Integrals from VASP output

Open hyungminso opened this issue 1 year ago • 4 comments

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.

hyungminso avatar Oct 10 '24 15:10 hyungminso

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.

Ionizing avatar Oct 11 '24 03:10 Ionizing

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

hyungminso avatar Oct 14 '24 09:10 hyungminso

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

Ionizing avatar Oct 17 '24 01:10 Ionizing

thanks! take your time

hyungminso avatar Oct 17 '24 15:10 hyungminso