[Wien] error in mBJ

[Laurence Marks]

Please *read* what the message said. The answer is already there.

Also, please *read* the user guide about using forces with mBJ.

N.B., there is no such thing as "GGA Approach". GGA is a class of
functional.

On Sun, Sep 9, 2018 at 2:51 PM, mitra narimani <m.narimani84 at gmail.com>
wrote:

> 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.
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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