[QE-users] segmentation fault with smeared calculation

[Johnson, Miles R.]

Hello,

I've been trying to run an scf calculation with smeared occupations for NiPS3, and I keep getting the same segmentation fault error, pictured below from the object file. I've also attached a picture of most of the input file, as well as the end of the output file (which just terminates at the same point every run). I've run this calculation adding tot_magnetization=0 and using default occupations, and do not encounter the same error, so I assume the error has to do with adding in smeared occupations. I've tried the calculation with input_dft='scan' as well as 'rvv10-scan' and pbesol, and the error happens with all three but not all the time for pbesol.

My fellow group members are also stumped. Any help is appreciated!

Thanks,
Miles



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---SENDER---
Miles Johnson
Applied Physics PhD Candidate
California Institute of Technology
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