Nanocluster Global Optimization using CALYPSO and Quantum ESPRESSO
Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…
Read MoreA bunch of tutorials and notes on Quantum Espresso
Get a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…
Read MoreSo, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…
Read MoreTutorial Quantum ESPRESSO has a package called ev.x that can be used to calculate the bulk modulus of a material. ev.x basically offers…
Read MoreOne of the major drawbacks of the conventional DFT methods like LDA & GGA is the underestimation of band-gap. This occurs because of…
Read MoreI’m writing this post because I had a lot of people asking me about this. Calculating the bandstructure is a straight-forward job in…
Read MoreQuantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on…
Read MoreThe following are some of the Frequently asked questions about Quantum Espresso. These are also based on my own personal experiences and doubts.…
Read MoreRecently I have been using Quantum Espresso, which is an excellent piece of software for running, electronic structure calculations. It is based on density-functional…
Read MoreQuantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on…
Read MoreXCrySDen 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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