[Wien] Structure optimization of Beta -Sn

[Xavier Rocquefelte]

Your structure file seems to be not correct!

You should have only one inequivalent position and the space group is I 
41/a m d.

Here is the structure:

http://som.web.cmu.edu/structures/S018-beta-Sn.html


Le 03/06/2020 à 20:40, shamik chakrabarti a écrit :
> 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 
> <mailto: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
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of
>     shamik chakrabarti <shamik15041981 at gmail.com
>     <mailto: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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