[Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

Dear Dr. Tran,

                  I have used both plain GGA & nlvdw independently & in
both cases the results are same. I have used Rmr*Kmax=9 for nlvdw & 7 for
GGA. Do you think moving to larger Rmt*Kmax may solve the problem? I am
currently going through the literature you have sent..

with regards,

On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> At first sight you struct file seems ok, but this is difficult to help you
> without more details. For instance: Which functional have you used? Are you
> keeping the c/a ratio fixed? Have you looked into the literature:
>
> https://aip.scitation.org/doi/abs/10.1063/1.4948434
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Wednesday, June 3, 2020 8:06 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Structure optimization of Beta -Sn
>
> Dear wien2k users,
>
>                                  I am trying to optimize the structure of
> Beta - Sn. However, even after 20% increment of the volume there is no sign
> of energy minima. I am attaching the struct file herewith this mail
> for your consideration.
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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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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