Author Topic: defect in structure  (Read 417 times)

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Offline tara95

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defect in structure
« 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?

Offline Ulrik G. Vej-Hansen

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Re: defect in structure
« Reply #1 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

Offline tara95

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Re: defect in structure
« Reply #2 on: June 29, 2018, 13:20 »
Thank you for your answer
How do I optimize the position of atoms?

Offline Petr Khomyakov

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