Geometrical Optimization
Equation of state (EOS)
First, do a bulk calculation for different lattice constants: import numpy as np from ase import Atoms from ase.io.trajectory import Tr…
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Molecular Calculations
Atomization energy
The following script will calculate the atomization energy of a nitrogen molecule: from ase import Atoms from ase.calculators.emt import E…
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Visualition Tools
Visualizing the O2 Dimer in a Box
Cteate a directory named O2-view Change to this directory Create the ASE script (python script) O2-view.py Make the script executable chmod +x O2-vi…
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GPAW Code
How to install GPAW code using package manager Conda
You need to install the package manager conda and the ASE interface. To do that proceed as in the following link: How to download and install the A…
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GPAW Code
How to install GPAW Code using PIP Command
Project description Coverage GPAW GPAW is a density-functional theory (DFT) Python code based on …
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Vasp Calculator;Geometrical Optimization
How to do volume optimization using Vasp Calculator within ASE interface
The ASE (Atomic Simulation Environment) interface s a set of tools and Python modules for setting up, manipulating, running, visualizing and an…
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Installation
How to download and install the Atomic Simulation Environment ASE
ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. To install ASE …
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Hello, my name is Dr Abderrahmane Reggad. I'm a 51 year old and I am a researcher in materials' sciences.
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