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Category: Quantum Espresso

A bunch of tutorials and notes on Quantum Espresso

Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO

DFT Quantum EspressoMar 31, 2019Jun 19, 2019 Manas Sharma

Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…

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Geometry Optimization Algorithms and implementations using Quantum ESPRESSO

DFT Numerical Analysis Programming Numerical Analysis Theory Quantum EspressoNov 2, 2018Nov 2, 2018 Manas Sharma

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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Bulk Modulus calculation using Quantum ESPRESSO

DFT Quantum EspressoOct 16, 2018Oct 16, 2018 Manas Sharma

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]

DFT Quantum EspressoFeb 10, 2018 Manas Sharma

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]

Quantum EspressoFeb 10, 2018Feb 10, 2018 Manas Sharma

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 EspressoSep 17, 2017Apr 16, 2020 Manas Sharma

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

Quantum EspressoJul 11, 2017 Manas Sharma

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]

Quantum EspressoJun 15, 2017Jun 16, 2017 Manas Sharma

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

Coding Quantum EspressoJun 14, 2017Sep 16, 2017 Manas Sharma

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

Coding Quantum EspressoJun 10, 2017Jun 10, 2017 Manas Sharma

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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