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defect in structure
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tara95:
hi
I do not know that to create a defect in the structure
first, I need to relax the perfect structure and then create a defect
or
I need to create defect in structure and then to relax.
Which is the right way?
Ulrik G. Vej-Hansen:
Depends on how you model it, but I would actually say both. Optimize the lattice for the perfect system, introduce the defect and the optimize the atomic positions, but not the lattice. See also this tutorial: https://docs.quantumwise.com/tutorials/charged_point_defect_study_object/charged_point_defect_study_object.html
tara95:
Thank you for your answer
How do I optimize the position of atoms?
Petr Khomyakov:
Here is an example of how one can do it, https://docs.quantumwise.com/tutorials/geometry_optimization/geometry_optimization.html and . You may search our docs https://docs.quantumwise.com for more examples, e.g., https://docs.quantumwise.com/manual/Types/OptimizeGeometry/OptimizeGeometry.html.
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