I'm trying to find the ELFCAR for just the valence band of a MOF, similar to how one can make a PARCHG file to find the partial charge density.
Is this possible? How would one go about doing this?
Thank you for your help!
Is it possible to make a band decomposed ELFCAR?
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clara_wheeler
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Re: Is it possible to make a band decomposed ELFCAR?
Hello!
I am afraid this is currently not possible in VASP. Moreover, a bug report regarding the electron localization function (ELF) feature was recently posted in the forum and we came to the conclusion that this very old piece of code needs to be revisited. Please have a look at the discussion there, maybe you are also affected by this problem.
If you cannot use the ELF feature, maybe the PROCAR file (see tag LORBIT), the PROJCAR file (see tag LOCPROJ) or Wannier functions can be helpful to identify electron localization?
I will discuss your idea of a decomposed ELF feature with my colleagues, maybe this can be easily integrated into a rewrite.
All the best,
Andreas Singraber
I am afraid this is currently not possible in VASP. Moreover, a bug report regarding the electron localization function (ELF) feature was recently posted in the forum and we came to the conclusion that this very old piece of code needs to be revisited. Please have a look at the discussion there, maybe you are also affected by this problem.
If you cannot use the ELF feature, maybe the PROCAR file (see tag LORBIT), the PROJCAR file (see tag LOCPROJ) or Wannier functions can be helpful to identify electron localization?
I will discuss your idea of a decomposed ELF feature with my colleagues, maybe this can be easily integrated into a rewrite.
All the best,
Andreas Singraber