Li ccECP_reg UPF file is incorrect

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Li ccECP_reg UPF file is incorrect #77

Closed bruneval closed 2 years ago

bruneval commented 2 years ago

Dear pseudizers,

Li ccECP_reg UPF pseudopotential file contains

  <PP_DIJ>
 1   Number of nonzero Dij
 1 1                 inf
  </PP_DIJ>

Obviously inf is not nice for ABINIT. Could you please fix it?

Fabien

prckent commented 2 years ago

Yes we will. Sorry! Clearly some edge case in a script is not right...

bruneval commented 2 years ago

Thank you Paul!

Keep me posted. I think these pseudos would be very useful for my GW calculations.

Fabien

prckent commented 2 years ago

He and Be also appear to have this issue

aannabe commented 2 years ago

FYI, I am working on a PR that will fix this issue and #78. Need some extra time for thorough tests so that we catch these kinds of edge cases. My plan is to include a text file for each ccECP with energy comparisons coming from Pyscf, Espresso, and also DMC and exact energies for references.

prckent commented 2 years ago

Fabien - These fixes should be live now. Please let us know if you find any more issues.

bruneval commented 2 years ago

Thank you guys. Nice work. I'm eager to try your pseudos.

Fabien