QuantumATK > Scripts, Tutorials and Applications

Problem in geometry optimization


Bikramdeb Chakraborty:
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?

Can you check your Iteration settings such as Tolerance or Force tolerance or stress error tolerance in Optimize Geometry?


[0] Message Index

Go to full version