Obaidullah Bhuiyan

4 Questions 10 Answers 0 Followers

Questions related from Obaidullah Bhuiyan

Geometry Optimization in material studio (CASTEP) failure. why?

I'm trying to do geometry optimization of KAgO3 perovskite material in the material studio using CASTEP by setting cutoff energy 500 ev and various k points 888,999,101010,121212. but every time...

05 November 2024 4,240 3 View

"Unable to bracket maximum from both endpoints" error in DMol3. Why?

I tried to calculate the energy barrier for different paths of Mg diffusion on the T Graphene nanosheet using DMol3. Here I added a picture in which I tried to diffuse a Mg atom from the tetragon...

08 October 2022 4,720 1 View

How to rerun calculation in material studio after terminated ?

Im using dMol3. But i faced this problem too many times that the calculation failed after a long period. How to overcome this?

19 September 2022 5,927 9 View

Error: Overlap matrix is not positive definite. Why?

In Material Studio, i run a calculation for geometry optimization using dMol3. After 26 hours and 30 minutes it failes..... it show "'Error: Overlap matrix is not positive definite. This most...

17 September 2022 5,059 9 View