How to apply strain on a two-dimensional sheet using VASP?

Queries about input and output files, running specific calculations, etc.


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surinder
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How to apply strain on a two-dimensional sheet using VASP?

#1 Post by surinder » Tue May 26, 2020 6:53 am

Hi everyone,
Greetings of the Day!
I want to apply uniaxial-strain to a two-dimensional sheet. I read about it on past queries. I know that I need to make changes in the lattice constants in POSCAR file. But I am following queries:

1. Suppose I have a lattice constants for MoSSe 4x4x1 sheet :
Mo Se S
1.0
12.9938564301 0.0000000000 0.0000000000
-6.4969282150 11.2530097616 0.0000000000
0.0000000000 0.0000000000 15.0385713577
Cartesian
Mo16 S16 S16
------------------------------------------
-----------------------------------------

To put strain in x-axis, I need to make changes in the x-vectors. Right?

Is this the only change required in the POSCAR or something else also need to be incorporated?

2. For the relaxation,
in INCAR what flags are needed than the normal relaxation?


Suggestions to improve my knowledge will be highly appreciated.

Thanks in advance
Surinder

support_vasp
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Re: How to apply strain on a two-dimensional sheet using VASP?

#2 Post by support_vasp » Wed Sep 11, 2024 3:08 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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