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dear all
how to design a suppercell which contain a dislocation？
it is easy to set the position of each atom to create a dislocation。but，there is a problem。
when the suppercell make up a grain periodically，the
extra-plane of atoms should be terminated at the edge of each suppercell‘s boundary

thank you so much
<span class='smallblacktext'>[ Edited ]</span>

you are correct, the periodicity of the cells makes if difficult to define (large-range) dislocations. The only ansatz which can be chosen is to use large supercells

thanks

Hi, I have the same problem now. Did you solve your problem?
What is the maximum number of atoms I can input in my supercell? Do we need to stop using the periodicity of the cell in VASP? How? Thanks.

Hi

Some time ago I found a thesis about modelling of Dislocations in Semiconductor Crystals using different methods (also DFT). Maybe it will be helpful to you.
You can find that thesis here:
http://144.173.231.195/research/qsystem ... thesis.pdf

Marta

Thanks, Marta. I will take a look at the thesis.
Have you used VASP to solve this kind of problems?

Hi
No, I don't work with that kind of problems. I analyze defects such as impurity atom in the structure.

Marta