GENERAL INFORMATION
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Title of Dataset: Local Exchange-Correlation Potentials in Solids Data

Author/Principle Investigator Information
Name: Visagan Ravindran
Institution: Durham University
Address: Department of Physics, Durham University, South Road, Durham, DH1 3LE, United Kingdom
Email: visagan.ravindran@durham.ac.uk

Author/Associate or Co-Investigator Information
Name: Stewart J. Clark
Institution: Durham University
Address: Department of Physics, Durham University, South Road, Durham, DH1 3LE, United Kingdom
Email: s.j.clark@durham.ac.uk

Data of Data collection: March 2024

Geographic location of data collection: Durham, UK

Keywords: CASTEP, density functional theory, band structure, density of states, OptaDOS, electronic structure, condensed matter physics

Language information: British English

Information about funding sources that supported the collection of the data: EPSRC (EP/X035891/1), Durham Doctoral Scholarship


DATA AND FILE OVERVIEW
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Each material's dataset is located in the respective subdirectories with LXC results in LXC directory and self-consistent Kohn-Sham/generalised Kohn-Sham results in the SCF in the SCF directory.

Files are as follows: CASTEP band structure data (.bands), output files(.castep) and input files (.cell and .param).

OptaDOS output data (.pdos.dat and .odo) and input files (.odi).
The numbers following file names refer to a parameter change (see input files and publication).

METHODOLOGICAL INFORMATION
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Description of methods used for collection/generation of data: Calculations peformed using CASTEP code (castep.org). PDOS produced using OptaDOS code (github.com/optados-developers/optados).

Methods for processing the data: Band structures and DOS produced using dispersion.pl utility bundled with CASTEP and CASTEPbands code (github.com/NPBentley/CASTEP_bands).

Instrument- or software-specific information needed to interpret the data: CASTEP version >=23.1
