[QE-users] segmentation fault with smeared calculation

[Paolo Giannozzi]

I am not sure SCAN is supported for the fully-relativistic case

Paolo

On 23/09/2022 18:51, Johnson, Miles R. wrote:
> 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
> 
> 
> 
> 
> 
> 
> 
> ---SENDER---
> Miles Johnson
> Applied Physics PhD Candidate
> California Institute of Technology
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222