Does anyone has script for fitting Birch-Murganan(B-M ) equation compatible for VASP code ?

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Zezhong Zhang

Benjamin Morgan have VASP-Utilities code that can calculate B-M equation in bash/ruby. Please check their Github address: https://github.com/bjmorgan/VASP-Utilities

Shilendra Kumar Sharma

Thanks Zezhong Zhang for your reply !

I will try to use these utilities.

Roberto Schimmenti

The Gibbs2 code showed in:

Comput. Phys. Commun. 182 (2011) 2232-2248

has different functions and among these the calculation of bulk moduli as well as its derivatives is allowed, according to different equation of states. The only thing needed is Energy vs Volume datafile so in principle it can be used with any periodic DFT code. For an example of its application for the calculation of the Bulk modulus of some metal you can see the attached reference.

Gibbs2 user.

Article Investigation of Polyol Adsorption on Ru, Pd, and Re Using v...

Thank Yoy Roberto Schimmenti for your reply. I will try to use this code.

Drahomir Chovan

Hi Shilendra, drop me an email to my.name (at) ul.ie. i have script for Originlab and python one as well.

Sinhué López

There is a program called vaspkit, which is very helpful to calculate EOS, convert POSCAR to other formats, build supercell, plot DOS or bands, etc.

http://vaspkit.sourceforge.net

Regards

Omamuyovwi Rita Jolayemi

Hello Shilendra Kumar Sharma

You can find some scripts prepared by Davide Ceresoli here:

https://sites.google.com/site/dceresoli/tools-and-scripts