Hi, I have a cubic system having 216 same atoms, I want to calculate the dielectric function for it using DFT+mBSE. I am keeping low k-points, to reduce memory and cal time and using 2 nodes, having 128 cpus per node. As BSE doesn't support KPAR, I want to optimize me calculation and needs suggestions for that. Please guide me through this.
BSE in supercells
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alexey.tal
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Re: BSE in supercells
Dear kaynat_kalvi,
Thank you for your question.
There is a number of things that one can do to optimize the performance of the BSE calculation for large cells. We have also optimized out BSE algorithm in VASP 6.5.0. Do you have access to VASP 6.5?
Could you please provide the input files for you system?
Best wishes,
Alexey