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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Supporting the psml format? #97

Closed zerothi closed 7 months ago

zerothi commented 9 months ago

Hi,

Will the pseudopotentials here be able to support the psml formats? Or is there any limitation in this?

Links: https://siesta-project.github.io/psml-docs/ https://doi.org/10.1016/j.cpc.2018.02.011 And arXiv: https://arxiv.org/abs/1707.08938

Thanks!

prckent commented 8 months ago

Good question. The pseudopotentials are initially produced in the semi-local format, which is sufficient for real-space QMC and for Quantum Chemical methods. These formats are long established. Projectors added for codes and methods needing them, typically plane wave codes such as Quantum ESPRESSO but also codes such as RMG-DFT. Therefore it should be possible to write a converter to any code or format that takes norm conserving potentials. If a format is popular enough we could include conversions on the website.

zerothi commented 7 months ago

Ok, thanks for your feedback.

prckent commented 7 months ago

Let us know if you need any help with a conversion. We think it would should be straightforward. I'll close this but we can reopen if needed.