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 <[email protected]> Sent: Friday, September 23, 2022 1:50 PM To: Quantum ESPRESSO users Forum <[email protected]>; Johnson, Miles R. <[email protected]> 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 > (www.max-centre.eu<http://www.max-centre.eu>) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
