Twisted bilayer graphene simulation using LAMMPS

Gayani Pallewela

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Jan 13, 2022, 10:59:56 AM1/13/22

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Dear Twister Helpers,

I am expecting to perform structural relaxation of twisted bilayer graphene system using LAMMPS.

I expect to obtain xyz coordinates for twisted bilayer systems (angles vary fro 0-30 degrees).

I read the README document but I couldn't get exactly how can I generate lammps imput coordinates file with specific twist angle. Please advice me on this.

Regards,

Gayani

David

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Jan 13, 2022, 10:59:09 PM1/13/22

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To help you create a coordinate input file of tBLG, you can check out the examples at Twister/examples/Homobilayer_hex/Graphene/. Make sure you know the lattice parameters for each system with specific angles. Table 1 in this paper might help, don't forget to check the official Twister documentation too. After that, you can change variables like angle, m, n, p, q in twist.inp file, and run it to get the coordinates file (superlattice.dat). After that, just adjust a few lines according to the general format of the xyz file, and you can use it as an input file for simulation.

I'm also new to using this software, I don't know how far my explanation can take you, but I hope this helps.

Twister Help

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Jun 28, 2022, 3:08:48 AM6/28/22

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Hi Gayani,

Perhaps I am quite late in replying to this email!

For the special case of homo-bilayers with triangular lattices, please also check out the directory FFRelaxation. You can create hundreds of twist angles and relax them using a script (without needing to do one angle at a time). Look for examples: path-to-Twister/FFRelaxation/graphene, or /FFRelaxation/mos2

Best regards,

Indrajit

Gayani Pallewela

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Jun 28, 2022, 3:17:05 AM6/28/22

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Dear Indrajith

Thanks for the suggestion. One concern is lammps dimension in superlattice.dat file is negative. For example xlo values. Can you please let me know how to adjust it

Regards

Gayani

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Twister Help

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Jun 28, 2022, 3:21:40 AM6/28/22

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Hi,

Please provide an example for us to help you effectively. The way we set up the calculations, xlo shouldn't be negative, in general.