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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Added xml, rpt, and upf files for Gd, Pt, Re, Rh, Ta, Zr. #101

Closed bkincaid256 closed 8 months ago

bkincaid256 commented 8 months ago

This finishes the work Gani started with the elements from the most recent ccECP paper. The last few file types are added for all the elements covered in the paper with the notable exceptions of Nb and Y. Those two need to be reworked in a later work to have working upf versions. Currently, they are plagued with ghost states when trying to generate the non-local formats.

prckent commented 8 months ago

@aannabe OK?

aannabe commented 8 months ago

LGTM