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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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UPF files bug #78

Closed bruneval closed 2 years ago

bruneval commented 2 years ago

Dear pseudizers,

Many UPF files on the webpage have a tiny issue: In the PP_BETA field, there are more points than announced. Example: in Cl.ccECP.upf

PP_NONLOCAL>
  <PP_BETA>
  1  0      Beta    L
  1148

whereas there are actually 1149 points in the grid.

The manual fix is easy, but it would be nice to have a correct file in the first place.

Note that ABINIT complains about this, whereas QuantumEspresso does mind the inconsistency. Best,

Fabien