[Wien] Structure optimization of Beta -Sn

[shamik chakrabarti]

I have used change in volume with a:b:c = constant as a
primary optimization. After optimization of volume I will move to c/a
variation with constant volume for tetragonal lattice

On Thu, 4 Jun 2020 at 01:08, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> Using a RKmax above 7 should not lead to completely wrong results.
> One important point is how the lattice constants a and c were varied. In a
> meaningful way?
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Wednesday, June 3, 2020 8:40 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Structure optimization of Beta -Sn
>
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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