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Add DFTK PseudoDojo v0.5.1-fix results - #58

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Add DFTK PseudoDojo v0.5.1-fix results#58
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Technici4n:dftk-clean

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@Technici4n

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Hi, here is a new DFTK run with much better ABINIT agreement than the previous one. I already put the corresponding data on the Materials Cloud: https://doi.org/10.24435/materialscloud:hr-j8.

Comparing DFTK with ABINIT (ABINIT@PW|PseudoDojo-v0.5), the agreement is excellent on 697 systems and good-but-not-excellent on 14 systems; the agreement is bad (ε>=0.2) for Ne and I systems only, likely due to the corresponding pseudopotentials.

This agreement is made possible by a custom "v0.5.1-fix" of PseudoDojo:

  • The pseudopotential files are truncated at rcut=5.99 bohr.
  • The UPF files in PseudoDojo v0.5 for Bi, Pb, Po, Rn, Te, Tl were missing the third projector and had to be re-generated with a patched ONCVPSP.
  • The new pseudopotentials in PseudoDojo v0.5 do not have a recommended Ecut, so we used the recommended Ecut of PseudoDojo v0.4.1 + 20 Ha.

New results:
image
image

I think that keeping the old results alongside makes sense. But only the new ones should be on the website.

CC-ing @t-reents; also @azadoks @giovannipizzi you might find this interesting :)

@t-reents

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Thanks @Technici4n, I will quickly check it in the next few days and merge it

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