Quantum Espresso Tutorial 2: Project Graphene [ Total Energy and scf Calculation ]

In this video, I have shown to calculate the total energy and self-consistent field of graphene. In this project, I will aim to calculate DOS, band Structure, and some of the transport properties of Graphene using Quantum Espresso.

[@irvingmarquez1106]

Thanks so much for sharing

[@MuhammadAwais-lb5pi]

Informative👍

[@ravindrakarde6933]

Thank you sir, please upload another video on to calculate adsorption energy and binding energy thank you sir

[@rbtworld505]

Keep on Sir

[@muhammadabuzar3897]

Great Job Sir If we take SnTe then what will be the procedure at 9:45.

[@shivammaharaj7828]

Sir while making editing scf file which file address are u pasting near the carbon species line?

[@edwardhsueh2526]

you can just google"C.pbe-n-kjpaw_psl.1.0.0.UPF" , and there are the C pseudo potential file results on QE website

[@damilolabelewu2169]

Sir, I watched your last video. Can I use the CIF way to generate the SCF file just like you did in your "input espresso file'

[@higherphysicsbysansmishra]

Ofcours, you can use but generating that way will add lots of additional things in input file which will take longer time to process. I this video I have written only necessary things to reduce processing time.

[@damilolabelewu2169]

@@higherphysicsbysansmishra thank you sir

[@lalkrishnamagar1702]

mpirun -np 2 pw.x scf.out doesn't open the file plz solution!

[@maysonmansour203]

@@lalkrishnamagar1702 you can run the mpirun in a non-root command line by creating a non root user name and password if you do not have or switch to your non-root user if you already have one then run the MPI command