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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Vet/fix pseudopotential database #39

Closed qmc-robot closed 6 years ago

qmc-robot commented 7 years ago

Reported by: jtkrogel

Current (BFD) pseudopotentials were included using files converted from 2011 (perhaps as early as 2009). These converted PPs are untested.

I recently tried the C UPF PP from the database but could not converge graphene in Quantum Espresso. I had converted the PP myself at some other point with ppconvert and it works fine (seemingly).

The pseudopotentials in the database need to be tested. At the very least they should be regenerated with the current version of ppconvert and searched for differences.

jtkrogel commented 6 years ago

The "fix" will be to remove the pseudopotentials directory.

@prckent are we just waiting for approval to add BFDs to pseudopotentiallibrary.org to proceed with this removal?

prckent commented 6 years ago

My general thought was to do this after we have UPF files for elements 1-30, either with CEPPs or BFD. Filippi is checking with Dolg. However, if we think no one is or should be relying on the currently included files, why not remove them now?

jtkrogel commented 6 years ago

I think we should. I will proceed with their removal unless someone objects.