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dc.contributor.authorLinscott, Edward
dc.contributor.authorCole, Daniel
dc.contributor.authorPayne, Michael
dc.contributor.authorO'Regan, David
dc.date.accessioned2018-12-18T11:31:00Z
dc.date.available2018-12-18T11:31:00Z
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/287137
dc.descriptionThis 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.
dc.formatAll calculations performed with a locally modified version of ONETEP v4.3.2.8. At the time of writing (Dec 2018) this functionality has not yet been incorporated into the official version of ONETEP; this will be done in the near future.
dc.rightsAttribution 4.0 International (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectONETEP
dc.subjectDFT
dc.subjectDFT+U
dc.subjectManganese oxide
dc.subjectHexahydrated transition metal complexes
dc.subjectLinear response
dc.titleExample input/output files for "Role of spin in the calculation of Hubbard U and Hund’s J parameters from first principles"
dc.typeDataset
dc.identifier.doi10.17863/CAM.33673
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by/4.0/
datacite.contributor.supervisorPayne, Mike C
dcterms.format.dat, .onetep, .xyz, .recpot
dc.contributor.orcidLinscott, Edward [0000-0002-4967-9873]
dc.contributor.orcidPayne, Michael [0000-0002-5250-8549]
rioxxterms.typeOther
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/L015552/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/J017639/1)


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Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)