Showing posts with the label Geometrical OptimizationShow all
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 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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Geometrical Optimization
How to do a geometrical optimization of TiO2
We need 2 files TiO2.cell #TiO2.cell %BLOCK lattice_cart 4.594 0.000 0.000 0.000 4.594 0.000 0.000 0.000 2.959 %ENDBLOCK lattice_cart %BLOCK p…
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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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