Problem in generating WS2/WS2 twisted bilayer

[Deep Jyoti Sapkota (M20PH206)]

Dear all,

I am new to this code and I am facing problems in generating WS2/WS2 twisted bilayers at 20 degrees.

I want to start stacking at 0 degrees from 3R state and at 60 degrees it should correspond to 2H state.

I start by scanning angle at 19.9 to 20.1 degrees at step of 0.01. In the basis_pos_crys file I use POSCAR of WS2 monolayer.

I would be grateful if someone could point out the mistakes. I have attached the input files I use and screenshot of output I get in the message.

With regards,

Deep

[Indrajit Maity]

Dear Deep,

The simplest solutions for hombilayer is Eqn1 in the main paper:https://www.sciencedirect.com/science/article/pii/S0010465521002964. On the other hand, the more general solution will be Eqn.2 in the same paper.

** If you want to simulate arbitrary twist angle you may want to play with the following in your get_ang.inp:

1. Increase the following

range_nm:

2. Decrease the following

final_mismatch_threshold (Angstrom)

3. Set the following to True

DeepSearch

Note that arbitrary precision of final_mismatch_threshold for a random twist angle might may not be a solution itself as we all the twist angles may not give you commensurate structure.

You may also want to look at the : your-path to-twister/FFRelaxation/mos2/near_0/no_relax to see a simpler implementation at some angles. The closest twist angle is 21.78 degree.

Hope this helps.

Best regards,

Indrajit

[Deep Jyoti Sapkota (M20PH206)]

Thank you sir for your reply. As suggested by you I was tweaking the parameters and looked into alternative method /FFRelaxation/mos2/near_o/no_relax. Using this alternative method the bilayers in WS2 were comparatively good. I had one question sir how should I change the input files to change either to  AA or AB stacking. Is it by changing the order of atoms in basis_crys_layer file. Could you help me to sort out this problem?

Thank you,

Deep

[Indrajit Maity]

Dear Deep,

I am glad that you were able to solve the problem. Indeed, you can fix the basis_pos_* files to start from AB stacking. Take a look: path-to-Twister/Twister-main/FFRelaxation/mos2/near_60/no_relax/

Hope this helps.

Best regards,

Indrajit

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