Example input/output files for "Role of spin in the calculation of Hubbard U and Hund’s J parameters from first principles"
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This repository contains example input and output ONETEP files for linear response calculations and DFT+U+J calculations on manganese oxide (MnO) and hexahydrated transition metal complexes ([M(H2O)6]n+, for M = Ti to Zn and n = 2 and/or 3).
Specifically, the repository contains: mno/ input (.dat) and output (.onetep) files for a typical DFT+U+J calculation on MnO, as well as the requisite pseudopotentials (Mn and O)
hexaaqua/optimised_structures/ atomic coordinates of hexahydrated transition metals as optimised using the PBE exchange-correlation functional
hexaaqua/pseudopotentials/ all pseudopotentials used for the hexahydrated transition metal complexes (Ti to Zn, as well as O and H)
hexaaqua/linear_response_calculations/ input/output files from linear response calculations on [Cr(H2O)6]3+
hexaaqua/dft+u_calculations/ input/output files for DFT+U+J calculation on [Zn(H2O)6]2+
and a README file.
These calculations are representative of those performed in the associated publication.
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Engineering and Physical Sciences Research Council (EP/J017639/1)