Akanksha Goyal

3 Questions 4 Answers 0 Followers

Questions related from Akanksha Goyal

Bulk Optimization of Zeolite using VASP?

I am trying to optimize zeolite bulk structure with some of the silicon atoms being replaced by Al in VASP. But it's not converging and the job stops after 1 iteration. There is no error message...

06 September 2022 9,370 3 View

SCF Convergence fails for Cu II metal slab in Dmol3 material studio.. Why?

I tried geometry optimization of Cu +2 metal slab at different smearing values (0.005, 0.05) but it fails everytime. can any one help me in it? Thanks in advance...

30 January 2021 3,962 4 View

Material studio job run in HPC?

Can anyone help me in learning how to run material studio simulation in the HPC cluster? what are the commands for that? #MATERIALSTUDIO #Dmol3 #HPC

08 January 2021 8,208 3 View