Open mmarchywka opened 1 day ago
Just use the ultrasoft version of that same pseudopotential, likely from here: https://www.materialscloud.org/discover/sssp/table/efficiency. See https://www.materialscloud.org/discover/sssp/plot/efficiency/Sm for example too, the US version seems more accurate than the PAW one (marginally) for the pure element equation of state.
As part of re-learning JDFTX, I was trying to reproduce some recent literature results with 1.7.0. Flat bands have a lot of interesting features so I picked this to start,
https://www.nature.com/articles/s41535-024-00632-8#ref-CR60
The Co pseudopotential had to be converted with upf2upf2 which shouldn't be a big deal except apparently it was not included with qe 7.3 I had to go get 6.4 and build it separately. The problem however appears to be with the Sm
Sm.GGA-PBESOL-paw.UPF.gz
What is the current status related to this?
Thanks.