[QE-users] segmentation fault with smeared calculation

[Paolo Giannozzi]

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