defect in structure

[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.