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Wrong units of stress tensor #116

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bosonie opened this issue Feb 23, 2022 · 1 comment
Open

Wrong units of stress tensor #116

bosonie opened this issue Feb 23, 2022 · 1 comment

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@bosonie
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bosonie commented Feb 23, 2022

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
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bosonie commented Oct 14, 2022

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.

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