[QE-users] segmentation fault with smeared calculation

[Johnson, Miles R.]

Hi Paolo,

I'm still getting the same error with a non-fully relativistic pseudopotential. I've been using pseudopotentials downloaded from the pseudodojo website - these were pbe-sol, with stringent accuracy. I should mention I also have not been able to get any scan scf calculation with magnetization to converge, but for the non-smeared trials the estimated scf accuracy just diverges and there is no error.

Thanks,
Miles

---
Miles Johnson
Applied Physics PhD candidate
California Institute of Technology
________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Friday, September 23, 2022 1:50 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; Johnson, Miles R. <mjohnso7 at caltech.edu>
Subject: Re: [QE-users] segmentation fault with smeared calculation

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
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