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Magnetic Calculations
How to determine the magnetic ground state of Chromium
In this tutorial, we will present how to determine the magnetic ground state of the Chromium compound Cr. We will do a volume optimization of the 2 m…
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Phonon Calculations
How to calculate the Phonon Properties of Hexagonal structure using the Phonon task
In a previous tutorial, we have calculated the phonon properties of a cubic structure. Now, we will calculate the phonon properties of the hexagonal…
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Phonon Calculations
How to calculate the Phonon Properties of Cubic structure using the Phonon task
To calculate the Phonon Properties there are 2 methods: 1. The DFPT method 2. The supercell method: It's time consuming and needs sufficient me…
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Structural Calculations
How to calculate the transition pressure between the B1-->B2 phases of CaO
In a previous tutorial, we have presented how to determine the structural ground state of the compound CaO between the Crystal structures NaCl (B1) …
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Phonon Calculations
How to install Phonopy code for Phonon calculations via Conda manager
We can install the Phonopy code from the code source but it's better to install it via Conda manager as follows: Conda is a software package ma…
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Tools
How to install Miniconda distribution for installing Python packages
Miniconda is a free, miniature installation of Anaconda Distribution that includes only conda, Python, the packages they both depend on, and a sm…
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Structural Calculations
How to do geometrical optimization of tetragonal structure using SinglePoint task
In this tutorial, we will do a geometrical optimization of the compound TiO2 using the SinglePoint task by optimizing the lattice parameter a and…
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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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