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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Update to UPF 2.0? #64

Open mcbennet opened 3 years ago

mcbennet commented 3 years ago

Given that QE's UPF format is currently at 2.0, while our ccECP UPFs are in version 1.0 format, it might be a good idea to update them.

On this front (and in the case that we want to do this), QE has a tool upf2upf2.x, that can perform the 1.0->2.0 conversion. I have compiled it and went ahead and converted each of our ccECPs. Before being shared on the website, a few spot checks should probably be performed to check that there were no issues with the conversions.

Also, QE prints the following warning when the tool is used:

Pseudopotential successfully written
Please review the content of the PP_INFO fields
*** Please TEST BEFORE USING !!! ***

Attached here are the preliminary conversions: ccECP.zip

prckent commented 3 years ago

Do you have any more experiences or updates to share? We should move to 2.0 and not produce any more 1.0 versions.

mcbennet commented 3 years ago

Unfortunately, there has not yet been any movement (on my side) to verify these conversions.