[Wien] Ghost Band error

[shamik chakrabarti]

Thank you, Madam. I understand.

On Sun, 22 May 2022 at 21:16, Lyudmila Dobysheva via Wien <
wien at zeus.theochem.tuwien.ac.at> wrote:

> 21.05.2022 09:46, shamik chakrabarti wrote:
> >                  I have obtained converged structure (Volume vs. E) of
> > LiCoSbO6 by using spin polarization only for Co. However, while doing
> > a,b,c, Gamma variation for monoclinic lattice I have again encountered
> > Ghost Band error. In this case I have found that keeping the spin
> > polarization for every atoms keep the simulation going without any
> > error. Please suggest am I doing something wrong?
>
> The idea to take magnetic Co and nonmagnetic other atoms allows to start
> calculation from another initial point, and thus to avoid the Ghost Band
> error if it is occasional. But the final solution in most cases is
> unique, and the program will find it. So you do not use "spin
> polarization only for Co" or keep "the spin polarization for every
> atoms": when you make SP calculation all atoms are spin-polarized. You
> can see this in the SCF file (:MMI001-:MMI005 - they do not depend on
> which atoms were magnetic in the inst file).
> In some systems there exist few magnetic solutions, and you should
> consider this possibility. Just playing with the file inst will give
> these different states.
>
> So, if your system has certainly only one magnetic solution, the result
> does not depend on the inst file.
>
> Best wishes
> Lyudmila Dobysheva
> ------------------
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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