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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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Type

Dataset

Change log

Authors

Linscott, EB 
Cole, Daniel 
Payne, Mike 
O'Regan, David 

Description

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.

Version

Software / Usage instructions

All 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.

Keywords

ONETEP, DFT, DFT+U, Manganese oxide, Hexahydrated transition metal complexes, Linear response, 10.1103/PhysRevB.98.235157

Publisher

Sponsorship
Engineering and Physical Sciences Research Council (EP/L015552/1)
Engineering and Physical Sciences Research Council (EP/J017639/1)
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