QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: tara95 on June 28, 2018, 11:26

Title: defect in structure
Post by: tara95 on June 28, 2018, 11:26

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?

Title: Re: defect in structure
Post by: Ulrik G. Vej-Hansen on June 29, 2018, 09:05

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

Title: Re: defect in structure
Post by: tara95 on June 29, 2018, 13:20

Thank you for your answer
How do I optimize the position of atoms?

Title: Re: defect in structure
Post by: Petr Khomyakov on June 30, 2018, 14:21

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.