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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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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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