phosphorene-abinitio-qe

Ab initio calculation of electronic band structure of phosphorene using Quantum ESPRESSO with Python post processing

How to run

1. Clone the repository and change directory.

git clone https://github.com/smfarzaneh/phosphorene-abinitio-qe.git
cd phosphorene-abinitio-qe/

2. Edit qe-path file and set the path to your Quantum ESPRESSO directory.

#!/bin/sh

QE_PATH=$HOME/code/espresso6.0  # replace with your QE path 

3. Run relevant shell files.

• Calculates band structure in the absence of spin orbit coupling. The output is written in out/non-relativistic.

. run-non-relativistic 

• Calculates band structure in the presence of spin orbit coupling. The output is written in out/relativistic.

. run-relativistic

• Calculates the expectation value of spin over the elliptic constant energy contours in the presence of spin orbit coupling and external electric field. The output is written in out/contour. To change the amplitude of the electric field you can modify efield_amp variable in run-contour file.

. run-contour