We investigate whether the performance of methods for predicting the bond length of related gas phase diatomics correlates with their performance for bulk structures, showing that care is required when interpreting benchmark results. We also highlight that + U values derived from linear response theory are robust and their use leads to improved results. We validate this protocol using a set of crystal structures of lanthanide manganites, surprisingly finding N12+ U to be the best performing method for this class of materials out of the 15 density functional approximations studied. The protocol does not require a starting crystal structure. In this work, we propose a computational protocol for appropriate method selection for the study of lattice constants of perovskites using density functional theory, based strictly on open source software.
Robust computational workflows are important for explorative computational studies, especially for cases where detailed knowledge of the system structure or other properties is not available.
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