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Missing UPF files for H-Kr including for He core potentials #67

Merged
merged 1 commit into from
Jul 29, 2021
Merged

Missing UPF files for H-Kr including for He core potentials #67

merged 1 commit into from
Jul 29, 2021

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aannabe
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@aannabe aannabe commented Jul 16, 2021

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:

       ecp   wfc (Ry)
0   Li_reg  1120
1   Be_reg  1483
2    Na_Ne    34
3    Mg_Ne    84
4    Na_He   762
5    Mg_He   465
6    Al_He   470
7    Si_He   523
8     P_He   595
9     S_He   673
10   Cl_He   774
11   Ar_He   855

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.

@prckent prckent changed the title Missing upf files for H-Kr range. Missing UPF files for H-Kr including for He core potentials Jul 29, 2021
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prckent commented Jul 29, 2021

LGTM

Thanks Gani.

@prckent prckent merged commit aa31286 into QMCPACK:master Jul 29, 2021
@aannabe aannabe deleted the missing_upf branch July 29, 2021 21:20
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2 participants