Aesha Siddiqua

2 Questions 1 Answers 0 Followers

Questions related from Aesha Siddiqua

Is it important to check the spin polarization option during geometry optimization in CASTEP?

I assume that my material has ferromagnetic properties. So, during it´s geometry optimization in CASTEP calculation, I chose to check the spin polarization option. But after about 3 hours the job...

17 November 2024 5,596 2 View

Why the geometry optimization of a material in Material Studio is failing again and again?

I was running Material Studio for geometry optimization of a magnetic perovskite material. The value of cut off energy was kept fixed at 500 eV and the grid parameters of k value was 6 6 6 at the...

03 November 2024 6,557 1 View