Messages

1

General Questions and Answers / Effect of less (less than 15 angstrom) vacuum region in context of periodic inte

« on: January 9, 2021, 10:18 »

Usually we assume a vacuum region greater than 15 angstrom to eliminate any effect of periodic interaction. My question is that whay it is 15 angstrom? If we assume less than 15 angstrom vacuum region what will happen to the structure and what is the physics behind it.

2

General Questions and Answers / Result deviation between with or without geometrical optimization

« on: December 14, 2020, 19:16 »

Will there be any significant deviation or erroneous result for 'gas molecule adsorption on 2D monolayer (like MoS2) 'with geometrical optimization' and 'without geometrical optimization'?

3

Scripts, Tutorials and Applications / Problem in geometry optimization

« on: December 5, 2020, 19:55 »

Hi,
Can you please help me to identify one problem in ATK simulation? Actually, I want to optimize one structure (geometry optimization) using QuantumATK version 2019. Though after several iterations it shows ‘DFT completion with convergence steps’ but the structure was not optimized. Additionally, in log file the next DFT simulation begin automatically showing the term ‘Restart information’, ‘Maximum atom displacement: XXX Ang’ and ‘Use initial state from the last step: True and/or False’. Why repeatedly the same thing is happening. Where is the problem?