Atomic and Molecular Calculations
How to calculate the Binding Energy of a diatomic molecule
For diatomic molecules, the binding energy is equal to the dissociation energy of the molecule . The total energy of Cl2 at the equilibrium bond l…
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Atomic and Molecular Calculations
How to calculate the Equilibrium Structure of a diatomic molecule
In this tutorial, we will calculate the equilibrium structure of the Cl2 molecule. The Cl2 molecule has only 2 atoms, and the structure is completel…
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Electronic Calculations
How to calculate the Fermi Surface
In this tutorial, we will calculate the fermi surface of copper Cu. We need to do some calculations as follows: pw.scf.cu.in &control calculat…
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Non Bulk Structures
How to calculate the Total DOS of Graphene
Graphene is a material that is extracted from graphite and is made up of pure carbon, one of the most important elements in nature and which we f…
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Non Bulk Structures
How to calculate the Band Structure of Graphene
Graphene is a material that is extracted from graphite and is made up of pure carbon, one of the most important elements in nature and which we…
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Psudopotentials
An online application to look for the pseudopotential
Pseudopotentials All in one place to find various pseudopotentials. Please select pseudopotential library: Library Please select pseudopotential …
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Installation
How to download and install QUANTUM ESPRESSO using ifort compiler in Linux
Install parallel studio (Intel Parallel Studio XE Cluster Edition 2020) To get the compiler download the 4 following parts: Part-01-1GB Part-02…
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Scriptts and Tools
How to do the lattice parameter optimization using the PWTK package
To download and install the PWTK package click on the following link: How to download and install PWTK package We will do an optimization of the …
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Scriptts and Tools
How to do Convergence Tests of KPOINTS parameter using the PWTK package
To download and install the PWTK package click on the following link: How to download and install PWTK package We will do convergence tests for …
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Scriptts and Tools
How to do Convergence Tests of ECUTOFF parameter using the PWTK package
To download and install the PWTK package click on the following link: How to download and install PWTK package We will do convergence tests for EC…
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Tools
How to use the PWTK package for multiple calculations
To download and install the PWTK package click on the following link: How to download and install PWTK package PWTK allows (re)assigning namelist …
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Tools
How to download and install PWTK package
1 What is PWTK PWTK stands for PW SCF T OOL K IT . PWTK is a Tcl scripting interface for Quantum ESPRESSO , aiming at providing a flexible …
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Phonopy Code
How to calculate the Phonon Band Structure using the Phonopy code
Phonopy code is developped to calculate the phonon and thermal properties plus some other functionalities. To install the code click on the following…
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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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