Obaidullah Bhuiyan

3 Questions 9 Answers 0 Followers

Questions related from Obaidullah Bhuiyan

"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 4,715 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 5,925 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 5,048 9 View