[Wien] error in mBJ

[tran at theochem.tuwien.ac.at]

I should have given more details in my previous email.
What is technically a problem with vacuum is to calculate c
using the average of grad(rho)/rho in the unit cell, because
this average has no real meaning when there is vacuum.
The solution is to manually choose a fixed value of c.

Are the results reliable or not is another question that is
difficult to answer in advance. This depends on the chosen value
of c. A good choice for c may (or may not) be the value that is
obtained for the bulk system that is the most related to your
layered systems.


On Monday 2018-09-10 14:59, mitra narimani wrote:

>Date: Mon, 10 Sep 2018 14:59:56
>From: mitra narimani <m.narimani84 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] error in mBJ
>
>Thank you for your response. But I have some questions? you say that the mBJ
>is not technologically appropriate for monolayers or nanolayers with vacuum.
>Are the results of mBJ for these cases unreliable? If we remove case.in0_grr
>and correct the value in case.grr, are the results unreliable again?And if
>your response is positive so what is the appropriate exchange correlation
>potential for these cases?
>
>
>