Calvin Cui

4 Questions 3 Answers 0 Followers

Questions related from Calvin Cui

Errors when calculating dielectric constant of TiN?

I was trying to calculate dielectric constant of TiN. I did self-consistent calculation first and then run the calculation of dielectric constant with INCAR like this: PREC = Accurate ALGO...

17 February 2024 8,990 3 View

How to resolve "the structure is mechanically unstable" in DFT calculation of elastic property?

I calculated elastic properties by using DFT calculation and VASPKIT. The structure is a Ti8N6 monoclinic structue with vacancies. However, the fitting results indicate that " the structure is...

28 September 2022 5,314 1 View

How can I understand and determine the concentration -c0 & -c1 in cluster expansion in ATAT and ICET?

When I was using ATAT or ICET to calculate cluster expansion, I usually need to set concentration range. In ATAT, I need to set the concentration range -c0 -c1, but what does this mean? For...

20 March 2022 3,077 0 View

How can I fix this error when I fix the atoms in relaxation in VASP?

I've built up a model of TiN-Fe structure with 15A vacuum space, and I have fixed 3 layers that are close to the vacuum space (6 layers in total) by using selective dynamics. But it always has...

12 December 2021 2,029 3 View