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@bastonero bastonero released this 10 Aug 19:38
· 23 commits to main since this release
v1.0.2
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What's Changed

This minor release comes with some fixes and improvements of the documentation. In particular, this changes are relevant:

  • Fix integer sigma in multi-broadening functions (#35).
  • Fixes: BECs, Hubbard in SC, and cell (#39).

The last fixes are important, as the BECs were transposed, hence the polarization and displacement indices were swapped. This was due an incorrect transpose made in the numerical derivatives. Overall, this produces minor modifications to final results, but it is extremely important close to the gamma point when non-analicity is applied.
Moreover, a small typo/bug was present in the supercell when using the new HubbardStructureData. The workflow is now solid, and it proved to give the same results on r-BaTiO3 against results obtained by hand.
Lastly, the use of the unitcell instead of the primitive cell in single-crystal and q/nac-direction is now used. This gives the expected results, verified against Quantum ESPRESSO results.

Full Changelog: v1.0.1...v1.0.2

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