Point 2 is probably not a way forward, you'd just end up reimplementing the feature we have.
What did you try so far? The whole point of the effective band structure is that the supercell has a lot more atoms than the original primitive cell, so that is not a fundamental limitation.
Do you have any reference publication for the plot you want to make? I am not sure this is a clearcut application of the effective band structure method. What information will you gain from the effective band structure which is not seen from just doing the corresponding calculation of the supercell (which you need to do anyway)?
Thank you for your reply. In general, I plot effective bandstructure to see the change in curvature of bandstructure, direct/indirect bandgap.
The initial error message I receive when performing the calculation are as below:
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 274903 RUNNING AT node05
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Terminated (signal 15)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestionsThe above issue was resolved by
setting processes_per_kpoint to 2 increasing the threads per process. This leads me to the following questions:
1. Memory Issues? Does this observation suggest that the original error was due to insufficient memory allocation?
2. Optimizing Parallelization: What are the best practices for determining the optimal processes_per_kpoint value and the corresponding number of nodes to use for maximum computational efficiency? Are these parameters related to the k-points of the bulk configuration, the k-points used for the effective band structure calculation, or both?
3. Effective Band Structure Limitations:
The effectivebandstructure module has a specific requirement: the 'configuration' must be divisible into an integer number of smaller unit cells, each identical in size and number of basis functions, as defined by the 'primitive_configuration'. This limitation is not present when plotting effective band structures derived from standard Plane-Wave DFT band structure calculations (e.g., VASP). Could you briefly explain the reason for this limitation within the effectivebandstructure module?"
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