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Hi Developers,</div>
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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%).</div>
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I'm new to all this, but as you can see I've emailed the users forum and was directed to report a bug.</div>
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Thanks,<br>
Miles Johnson</div>
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Applied Physics PhD Candidate</div>
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California Institute of Technology</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Monday, September 26, 2022 12:47 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Cc:</b> Johnson, Miles R. <mjohnso7@caltech.edu><br>
<b>Subject:</b> Re: [QE-users] segmentation fault with smeared calculation</font>
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<div class="PlainText">Please see the "Reporting bugs" section here: <br>
<a href="https://www.quantum-espresso.org/users-forum/" data-auth="NotApplicable">https://www.quantum-espresso.org/users-forum/</a><br>
<br>
Paolo<br>
<br>
On 26/09/2022 19:29, Johnson, Miles R. wrote:<br>
> Hi Paolo,<br>
> <br>
> I'm still getting the same error with a non-fully relativistic <br>
> pseudopotential. I've been using pseudopotentials downloaded from the <br>
> pseudodojo website - these were pbe-sol, with stringent accuracy. I <br>
> should mention I also have not been able to get any scan scf calculation <br>
> with magnetization to converge, but for the non-smeared trials the <br>
> estimated scf accuracy just diverges and there is no error.<br>
> <br>
> Thanks,<br>
> Miles<br>
> <br>
> ---<br>
> Miles Johnson<br>
> Applied Physics PhD candidate<br>
> California Institute of Technology<br>
> ------------------------------------------------------------------------<br>
> *From:* Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
> *Sent:* Friday, September 23, 2022 1:50 PM<br>
> *To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; <br>
> Johnson, Miles R. <mjohnso7@caltech.edu><br>
> *Subject:* Re: [QE-users] segmentation fault with smeared calculation<br>
> I am not sure SCAN is supported for the fully-relativistic case<br>
> <br>
> Paolo<br>
> <br>
> On 23/09/2022 18:51, Johnson, Miles R. wrote:<br>
>> Hello,<br>
>> <br>
>> I've been trying to run an scf calculation with smeared occupations for <br>
>> NiPS3, and I keep getting the same segmentation fault error, pictured <br>
>> below from the object file. I've also attached a picture of most of the <br>
>> input file, as well as the end of the output file (which just terminates <br>
>> at the same point every run). I've run this calculation adding <br>
>> tot_magnetization=0 and using default occupations, and do not encounter <br>
>> the same error, so I assume the error has to do with adding in smeared <br>
>> occupations. I've tried the calculation with input_dft='scan' as well as <br>
>> 'rvv10-scan' and pbesol, and the error happens with all three but not <br>
>> all the time for pbesol.<br>
>> <br>
>> My fellow group members are also stumped. Any help is appreciated!<br>
>> <br>
>> Thanks,<br>
>> Miles<br>
>> <br>
>> <br>
>> <br>
>> <br>
>> <br>
>> <br>
>> <br>
>> ---SENDER---<br>
>> Miles Johnson<br>
>> Applied Physics PhD Candidate<br>
>> California Institute of Technology<br>
>> <br>
>> _______________________________________________<br>
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> <br>
> -- <br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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