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siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Wrong units of stress tensor #116

Open bosonie opened 2 years ago

bosonie commented 2 years ago

In the documentation it is indicated that the stress is returned in units of GPa. This is incorrect. The units of the stress are in Ry/Ang³. The next release will fix the documentation in order to maintain back compatibility. The release after (2.x), will change the units to ev/Ang³, in order to be consistent with the forces. IMPORTANT: if units are changed here, then also remember to fix the stress returned in the aiida-common-workflow project!

bosonie commented 1 year ago

Unfortunately I forgot to implement the change of units in 2.0.0. We therefore, at the moment, still have units of stress in Ry/Ang³. If the change wants to be implemented, a deprecation path must be followed and the change introduced in a new major version.