[Wien] Volume optimization of Sn

[Tran, Fabien]

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
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