4 Questions 1 Answers 0 Followers
Questions related from Shivani Kumawat
I want to calculate the piezoelectric tensor for 2D materials, so I have used two approaches: by using 1. LEPSILON=true, and 2. LALCEPS =.TRUE. tags in INCAR. But I didn't get the correct values....
01 September 2024 5,196 0 View
In a 4x4x1 supercell of MoSeTe containing 16 Mo atoms, I aim to substitute two transition metal atoms (e.g., Fe) in place of Mo atoms. How do we determine the most favorable doping sites within...
10 February 2024 707 0 View
How to calculate the magnetic anisotropy energy for 2D materials using the VASP code? I am slightly confused about setting MAGMOM tag in step 2 (that is given in VASP tutorial)
03 January 2024 7,936 1 View
How to calculate exchange and DMI interaction theoretically using VASP?
01 January 1970 504 0 View
