Kimia Lotfian

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Questions related from Kimia Lotfian

Should I include dipole corrections for displacement runs on BaTiO₃ surfaces in VASP?

Hello everyone, I am currently working on BaTiO₃ surfaces (TiO₂-terminated, BaO-terminated, and stoichiometric) and I have already performed relaxation runs for each surface using the following...

18 July 2025 7,222 1 View

How to extract chemical potentials for surface energy of TiO₂-terminated BaTiO₃?

Hi everyone, I’m trying to calculate the surface energy of the TiO₂-terminated (001) surface of tetragonal BaTiO₃ using VASP. Since the slab doesn’t contain an integer number of BaTiO₃ unit cells,...

07 June 2025 3,625 1 View

How do I make the POTCAR file for interface in VASP?

I am trying to get runs for interface in VASP but I cannot get the POTCAR file right. In the manual, it says that I have to combine the POTCARs for each material, but when I copy and paste the...

11 October 2022 6,660 5 View

How to model Interface in VASP?

I am having difficulty in modeling interface in VASP so that I can relax it. I could not find an example of inputs for modeling interface. If anybody can check my inputs in the attachments or...

06 October 2022 9,208 1 View

How can I apply gradients of displacement to my model in VASP?

hello, I'm trying to get the values in this paper (10.1016/j.mechmat.2018.10.009) using VASP. it is explained in the paper that to get residual surface stress M11 and elastic constants, I should...

07 April 2022 7,226 2 View