[Wien] Volume optimization of Sn

[Tran, Fabien]

It is attached to my previous email.

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Thursday, February 6, 2020 4:12 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sn

Dear Dr. Tran,

                   Thank you for your reply. It is obvious that I have got the wrong structure of Sn. In this regard can you please send me the struct file of Sn on which you have worked in your paper.

Looking forward to listen from you.

with regards,

On Thu, 6 Feb 2020 at 20:22, Tran, Fabien <fabien.tran at tuwien.ac.at<mailto:fabien.tran at tuwien.ac.at>> wrote:

Your struct file for cubic corresponds to a structure of Sn that I don't know. It is not the diamond structure which is the one that is attached.

The link is for a supplementary material:

https://aip.scitation.org/doi/suppl/10.1063/1.4948636


________________________________
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: Thursday, February 6, 2020 3:30 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sn

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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041981 at gmail.com<mailto: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
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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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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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