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EFERMI = MIDGAP is not the default in v6.4.1?
Posted: Mon May 29, 2023 3:29 am
by alpinnovianus
I just noticed that EFERMI = MIDGAP is not the default in v6.4.1, but EFERMI = LEGACY is.
this is not what is stated in this wiki.
wiki/index.php/EFERMI
Is there a specific reason why the default value was changed again?
Re: EFERMI = MIDGAP is not the default in v6.4.1?
Posted: Tue May 30, 2023 8:20 am
by martin.schlipf
Thank you for catching that. I fixed the wiki entry to correct that.
We reverted to the legacy behavior because for some materials EFERMI = LEGACY would yield different results than EFERMI = MIDGAP. The typical case is a semiconductor, where the user forgot to change the default ISMEAR. Then Methfessel-Paxton smearing is used, which has multiple possible solutions for the Fermi energy because it uses a non-monotonous function. In this cases, the new behavior would be preferred but we did not want to break backwards compatibility. Therefore we recommend to use EFERMI = MIDGAP.