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Calculate Coulomb Integrals from VASP output #27
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I'm not sure how to tweak it since I have no idea on how to reproduce it. |
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: |
Thanks for the reply, I'll take a look at it once I have spare time. |
thanks! take your time |
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.
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