ABINIT Discussion Forums

gud day to users and developers of ABINIT.

i would like to calculate a relaxed structure of a system composed of 50+ atoms with crystal defects like dislocation, point defect etc, so therefore there will be no defined unit cell, my question is, what does the input file look like for such calculation?

tnx in advance!

hai

I am also trying to study point defects in graphene, the effect of defects on electronic properties of graphene.
I also don't know how to write abinit code for crystal with point defects.
Can anyone help me to write the abinit code for this.

Regards
Seba

great day! it's good to meet someone with similar investigations that I do, we can easily create a point defect using any crystal or molecular graphics software like macmoltplt, arguslab or so, personally I use VESTA, its more suitable for crystal structures, but up to until now, i dont know how to force abinit to calculate non-periodic

any guidance from experts would be highly appreciated!

regards

Dominic

hai Dominic

Thanks for your reply. I am also happy that I found someone doing work in the same area.

Can you give some hints on how to go about for creating point defects in crystal using the software's you mentioned.

From the literature I understood that it is easy to create defects in crystals using abinit, but I find it difficult since I have fairly understood the input variables.

I would like to know how can we study the change in the electronic structure (band structure and density of states) by introducing defects in graphene, a 2-dimensional hexagonal honeycomb lattice.

Best Regards
Seba