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aiidateam / aiida-sssp-workflow

sssp verification workflows
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The delta reference of Ba is two times of verified result #154

Closed unkcpz closed 2 years ago

unkcpz commented 2 years ago

The Cottinier's paper reference data are for the primitive structure. Except for the magnetic elements using the conventional structure. To generate corresponding reference data, the number of atoms need to be times for primitive structure except for magnetic elements typical configurations.