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

Fri Sep 30 19:54:51 CEST 2022

I do not have the same pseudppotentials, but in any event, your 
calculation does not crash. It does not seem to converge either but this 
is a known problem with meta-GGA

Paolo

On 29/09/2022 02:30, Johnson, Miles R. wrote:
> 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/ 
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.quantum-espresso.org%2Fusers-forum%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C0bf5cf7b1f2a40fcd90808daa1d88a7f%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638000248658089631%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=QuhlIJKOlaK%2BkGzbcpze9EHBNH6ygBpQZtYBc2v1Uts%3D&reserved=0>
> 
> 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
>>> 
>>> _______________________________________________
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX ([http://]www.max-centre.eu 
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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
> 
> ________________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian people
>   and expresses its concerns about the devastating effects that
> the Russian military offensive has on their country and on the
> free and peaceful scientific, cultural, and economic cooperation
> amongst peoples.
> _______________________________________________
> developers mailing list
> developers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/developers

-- 
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