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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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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Structural Calculations
How to do geometrical optimization of hexagonal structure using SinglePoint task
In this tutorial, we will do a geometrical optimization of the compound ZnO using the SinglePoint task by optimizing the lattice parameter a and the…
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Structural Calculations
How to determine the structural ground state of Calcium Oxide CaO
To determine the structural ground state of CaO, we need to do a volume optimization of the compound in the B1(NaCl) and B2(CsCl) structures and plot…
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Structural Calculations
How to do the Volume Optimization of the cubic Silicon
In this tutorial, we do a volume optimization for the cubic structure as in the case of Silicon. We need to use 2 scripts: a shell script to do autom…
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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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