This PR adds missing ccECP *.upf and *.rpt files for the H-Kr range.
Below are plane wave cut-off energies that were obtained by post-processing OPIUM kinetic energy data:
The convergence criteria applied for the above was 5.0E-8 Ry kinetic energy change per electron per 1 Ry cut-off increase. As you can see some cases have very high cut-offs but nevertheless I added them for completeness.
Additionally, Na-Ar with He-core can display some non-negligible semi-local -> KB transformation errors, especially for semi-core states (see the tail of *.rpt files). One should consider these errors when using.
This PR adds missing ccECP
*.upf
and*.rpt
files for the H-Kr range. Below are plane wave cut-off energies that were obtained by post-processing OPIUM kinetic energy data:The convergence criteria applied for the above was
5.0E-8
Ry kinetic energy change per electron per 1 Ry cut-off increase. As you can see some cases have very high cut-offs but nevertheless I added them for completeness.Additionally, Na-Ar with He-core can display some non-negligible semi-local -> KB transformation errors, especially for semi-core states (see the tail of
*.rpt
files). One should consider these errors when using.Potentially closes issue #66.