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 <[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
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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
_______________________________________________
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)
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