Geometry Optimization Algorithms and implementations using Quantum ESPRESSO
So, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…
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Category: Quantum Espresso
A bunch of tutorials and notes on Quantum Espresso
Bulk Modulus calculation using Quantum ESPRESSO
Tutorial Quantum ESPRESSO has a package called ev.x that can be used to calculate the bulk modulus of a material. ev.x basically offers…
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How to calcuate the Hubbard Parameter U/J for Quantum Espresso? [SOLVED]
One of the major drawbacks of the conventional DFT methods like LDA & GGA is the underestimation of band-gap. This occurs because of…
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How to calculate the band gap from SCF calculation? [QUANTUM ESPRESSO]
I’m writing this post because I had a lot of people asking me about this. Calculating the bandstructure is a straight-forward job in…
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Installing Quantum Espresso on Windows – TUTORIAL
Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on…
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Important Notes on Quantum Espresso
The following are some of the Frequently asked questions about Quantum Espresso. These are also based on my own personal experiences and doubts.…
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BURAI 1.2 – a GUI for Quantum Espresso – [TUTORIAL]
Recently I have been using Quantum Espresso, which is an excellent piece of software for running, electronic structure calculations. It is based on density-functional…
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Downloading, Installing and an Introduction to QUANTUM ESPRESSO
Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on…
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Installing XCRYSDEN on UBUNTU(Linux) – Tutorial
XCrySDen is a crystalline and molecular structure visualisation program aiming at display of isosurfaces and contours, which can be superimposed on crystalline structures…
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