Hi, I am using VASP to simulate interface of 2 block material slabs. After bringing them together I can get the stress tensor for the whole simulation box from OUTCAR. However, is there any way to calculate local stress tensors for these 2 sides of the interface separately?
In VASP, it's not straightforward to calculate the local stress tensor for individual sides of an interface directly from the output files like OUTCAR. However, there are some approaches you can consider to estimate the stress tensor locally at the interface:
It's essential to consider the trade-offs between accuracy and computational cost when choosing an approach for calculating local stress tensors at the interface. Depending on your specific research goals and computational resources, you may need to experiment with different methods or combine multiple approaches to obtain meaningful insights into the interface properties.
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