What is the conversion relationship between Ry and eV in aiida_quantumespresso?

[Witty Yonng]

Hi,

When I check the output of aiida and quantumespresso, I find a little gap between them. So I want to figure out exact conversion relationship between Ry and eV in aiida_quantumespresso.

Thanks~

Best,

Witty

[Sebastiaan Huber]

Hi Witty,

The conversion factor is taken from the `qe-tools` package: https://github.com/aiidateam/qe-tools/blob/develop/qe_tools/_constants.py
The value is ry_to_ev=13.6056917253 and as the documentation says is taken directly from the Quantum ESPRESSO source code.
This may be slightly different from the factor you are using, but this way the values in AiiDA should be consistent with what is produced by QE.

Hope that helps,

Sebastiaan

--
AiiDA is supported by the NCCR MARVEL (http://nccr-marvel.ch/), funded by the Swiss National Science Foundation, and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/).
 
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