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Hi Paolo,</div>
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<br>
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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.</div>
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<br>
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Thanks,</div>
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Miles</div>
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<br>
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---</div>
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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" style="font-size:11pt" color="#000000"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Friday, September 23, 2022 1:50 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; 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">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>
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