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.nariman...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien <wien@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?
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
