preparing get_ang.inp

[sani abdulkareem]

Dear Twister Helpers Community,

I'm a novice in 2D materials, so please forgive me for my obvious question. 

I tried running get_ang.py many times but couldn't find a solution. I guess my get_ang.inp is wrong because I tried the attached examples, and all worked fine. 

Can anyone please help me explain how to extract a1, a2, a3, b1, b2, b3, celldm_a, celldm_b and range_nm, I observe that a's and b's are the same in the example provided. and also how to prepare basis_pos_crys, and basis_pos_crys_layer2. i know my questions are too elementary but i want to be sure my understanding is right or not so please anyone can help. See attached my POSCAR 

Thank you very much,

Sani

[Indrajit Maity]

Hi Sani,

"

I tried running get_ang.py many times but couldn't find a solution. I guess my get_ang.inp is wrong because I tried the attached examples, and all worked fine.

"

Ok; Please go through the paper: https://www.sciencedirect.com/science/article/abs/pii/S0010465521002964 and see if you understand what different options mean.

Please look at one of the examples and get a sense of what each line means. It should be fairly straightforward to extract a_*, b_*, and the rest from the POSCAR file.

Best wishes,

Indrajit

--
You received this message because you are subscribed to the Google Groups "Twister Help" group.
To unsubscribe from this group and stop receiving emails from it, send an email to twister-help...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/twister-help/4880742f-2ea3-40b5-92eb-8d8634e89a71n%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.