Water molecule using Burai 1.3 and Quantum Espresso

Course: Electronic properties of semiconductors by AB-INITIO  

Profesor: Dr. Raciel Jaimes López  (Postdoctoral at IER-UNAM) 

Simulation of water molecule formation using Burai 1.3 and Quantum Espresso

Viewer by Jmol

Last month I attended the course Electronic properties of semiconductor by AB-Initio at IER-UNAM, on the 1st day we had a quick view about the background of DFT (Density Functional Theory), plane waves and pseudopotentials. During the course, we learn about the open-code Quantum Espresso software which is used for electronic-structure calculation and materials modeling at nano-scale.

Here I share the  methodology I follow for the example water-molecule    

1. Install  BURAI1.3 on MAC (includes Quantum-Espresso)
• https://burai.readthedocs.io/en/latest/install/download.html 
2. Install MPI for MAC

• https://burai.readthedocs.io/en/latest/install/setting.html

3. Open BURAI  and choose examples/XYZ: Water molecule (H2O.xyz)