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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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" PAW datasets are not yet supported." #366

Open mmarchywka opened 3 weeks ago

mmarchywka commented 3 weeks ago

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

Reading pseudopotential file './Sm.GGA-PBESOL-paw.UPF': 'Sm' pseudopotential, 'SLA PW PSX PSC' functional Generated using ATOMPAW code Author: Date: 12/23/2014, 15:05:11.134. PAW datasets are not yet supported. End date and time: Mon Nov 4 15:23:29 2024 (Duration: 0-0:00:00.62) Failed.

Sm.GGA-PBESOL-paw.UPF.gz

What is the current status related to this?

Thanks.

shankar1729 commented 2 weeks 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.