[Wien] Volume optimization of Sn

[shamik chakrabarti]

Dear Dr. Tran,

              I am sending both the struct file herewith this mail. I have
obtained similar results for both the cases.
The link you have send is not opening..........

Looking forward to hearing from you.

with regards,


On Thu, 6 Feb 2020 at 19:33, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> It is difficult to help you without knowing more detail. Instead of the
> cif files, show us the struct files. Which GGA did you use? Is the B-M
> fitting for cubic or tetragonal, and with respect to which volume is the
> percentage volume change? In this file
>
>
> https://aip.scitation.org/doi/suppl/10.1063/1.4948636/suppl_file/supplementary_material.pdf
>
> you can see which lattice constant you are supposed to obtain for cubic Sn.
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Thursday, February 6, 2020 1:47 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Volume optimization of Sn
>
> Dear Wien2k users,
>
>                  I have tried to optimize the volume of Sn using both
> tetragonal & cubic structure as depicted in two cif files attached
> herewith. However, in both the cases I have found that energy minima is not
> achieved even after 30-40 % increase of volume. I am using GGA for
> optimization of the volume. Also, I have tried with both nonmagnetic & spin
> polarized cases & got the same result!
>
> Am I doing something wrong? or the structure is wrong? I am sending the
> B-M fitting of volume optimization curve herewith this mail too.
>
> Any response is eagerly awaited.
>
> with regards,
>
> --
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200206/e5541aba/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Sn_Expt_E.struct
Type: application/octet-stream
Size: 1834 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200206/e5541aba/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Sn_cubic_Expt.struct
Type: application/octet-stream
Size: 3850 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200206/e5541aba/attachment-0003.obj>