[Wien] error in mBJ

[tran at theochem.tuwien.ac.at]

Hi,

For technical reasons, the mBJ method can not really be used
for systems with vacuum. See this for more details:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03199.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09181.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13354.html

FT

On Sunday 2018-09-09 21:51, mitra narimani wrote:

>Date: Sun, 9 Sep 2018 21:51:54
>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
>
>
>Hello dear users
>
>I have a problem about mBJ running of monolayer quantum well. I relax my 
>structure and run it within GGA approach. This process doesnt have any error
>and everything goes well. But when I run this monolayer within mBJGGA
>approach, in cycles after 8 or 9 the errors occur in lcore with
>
> 
>
>'CORE' - NSTOP= 362 positive eigenvalue for  4D  Atom:   0 La1             
>
>'CORE' - Try to apply a potential shift in case.inc
>
> in lcore.error file
>
> 
>
>and
>
> 
>
>STOP in MINI, FORCES small
>
>in mini.error file
>
> 
>
>Please help me to solve these errors.
>
>Best regard.
>
>
>