Structure generation for Quantum ESPRESSO and optimization of bilayer graphene

In this tutorial I have shown how to create the structure for ESPRESSO input starting from a .CIF structure file, using PW Tools. Thereafter I have shown how to carry out a structure optimization with Quantum ESPRESSO with the example of a bilayer graphene.
Speaker: Dr. Amretashis Sengupta
Website: sites.google.com/site/ascnel2...

[@SantoshKumarBehara]

Hai sir, Could you please elaborate more on the tag named “vdw_corr = ‘dft-d3”?

[@matsci-etalks5994]

It is a van der Waals correction scheme DFT-D3 to include vdw interactions in the calculations.

[@hennamalakar2380]

Sir, I'm having problem to run the scf calculation. It says command: pw.exe -in espresso.in. can you help me to solve this?

[@matsci-etalks5994]

This could be an installation related issue, some packages/ libraries may be missing, kindly see the manuals. I am not sure what exactly the error message is.

[@rajatchakraborty6381]

Sir, would you mind to share your email for discussing quantum espresso study