qe-lab: A Quantum ESPRESSO post-processing tool

What can it currently do?

• Find Total energy and Fermi level given an SCF output file
• Determine band gap for semiconductors given a well-sampled GNU-Format bands.x output file
• Determine if direct or indirect

What to do next?

• Function to produces band structure from GNU-Format bands.x using matplotlib
• Functino to produce density of states from data file

What to do in the future?

• database capabilities
• calculation seeker
• user interface

Requirements

• Python (matplotlib, numpy)
• UNIX like CLI

Assumptions

• You are in the pw.x scf folder
• With reference to current directory, "bands.gnu" is located in "./bands/"
• SCF log file is named as "LOG"

How to run

1. Go to the pw.x SCF folder
2. run as "python [qelab.py DIRECTORY]/qelab.py"