How can I implement pwscf and fermi energy to compute a ternary alloy of material?
Dear Mustafa,
Please explain more your question, just as a primary answer;
follow EXAMPLE 8 in quantum espresso package,
Also try pw_forum for more detailed discussions.
Bests
Dear Dr. Mustapha,
May I assume you have no previous working knowledge of quantum espresso?
Download and install the pwscf here:
http://www.quantum-espresso.org/
Also you will need the xcrysden viewer from the same url.
Follow one or more Hands-on tutorials from:
www.quantum-espresso.org/tutorials/
www.quantum-espresso.org/complete-qe-schools-workshops-and-tutorials/
Making sure you are able to perform elemental systems (common examples Si and Ge) as described in the tutorials, you may go on to prepare input for few other single elements. I am sure you will get help from the forum as mentioned by Yavar Taghipour at:
http://www.quantum-espresso.org/forum/
In addition, you can run the code using gui:
http://www-k3.ijs.si/kokalj/pwgui/ with this I also assume you are not using hpc clusters.
Best wishes.
adebayo
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Quantum Physics
- Quantum Mechanics