[QE-developers] [QE-users] segmentation fault with smeared calculation

[Johnson, Miles R.]

Hi Developers,

I have attached the input and output files which create the error.

Thanks,
Miles
________________________________
From: Johnson, Miles R. <mjohnso7 at caltech.edu>
Sent: Tuesday, September 27, 2022 2:10 PM
To: developers at lists.quantum-espresso.org <developers at lists.quantum-espresso.org>
Subject: Fw: [QE-users] segmentation fault with smeared calculation

Hi Developers,

As detailed in the emails below, using qe-7.1 for a smeared magnetized scf computation on NiPS3, I keep running into a segmentation fault error. The error seems to be specific to the smeared calculation, as when I remove the smearing (instead running with tot_magnetization=0 so I can still do a colinear calculation as is required for SCAN in the current version), I still can't get it to converge but there is no error. This may also have something to do with using input_dft='scan', as when I instead use the default exchange from my pseudopotentials the error only happens sometimes (i.e. 50% of the time rather than 100%).
I'm new to all this, but as you can see I've emailed the users forum and was directed to report a bug.

Thanks,
Miles Johnson
Applied Physics PhD Candidate
California Institute of Technology

________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Monday, September 26, 2022 12:47 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Cc: Johnson, Miles R. <mjohnso7 at caltech.edu>
Subject: Re: [QE-users] segmentation fault with smeared calculation

Please see the "Reporting bugs" section here:
https://www.quantum-espresso.org/users-forum/

Paolo

On 26/09/2022 19:29, Johnson, Miles R. wrote:
> 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
> Phone +39-0432-558216, fax +39-0432-558222

--
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
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