This entry contains a Virtual Machine ("The Wannierising Machine", version 
19.07) that contains AiiDA, Quantum ESPRESSO, Wannier90 and the respective 
workflows and software needed to fully reproduce the results published in the 
corresponding scientific paper (automatic robust Wannierisation and 
band-structure interpolation of materials using the SCDM method and the 
automation protocol described in the paper).

- In order to install the virtual machine and run a Wannierisation, follow the 
  instructions in the "README-virtual-machine.txt" file using the Virtual 
  Machine image "wannierising_machine_19.07.ova"

- In order to recreate the virtual machine from scratch, use the ansible 
  scripts that are provided in the file 
  "wannierising_machine_19.07_ansible_scripts.tar.gz"

- You can find the data of the crystal structures used in this work in the two
  files "xsf.tar.gz" (200 metals and insulators when considering also 
  conduction bands) and "xsf_insulators.tar.gz" (81 insultators when 
  considering only valence bands). This data is also inside the virtual 
  machine. The crystal structures are stored in XSF format (whose 
  specifications can be found here: http://www.xcrysden.org/doc/XSF.html

When using the data or the virtual machine, we ask you to please cite also the
corresponding scientific paper (whose citation can be found on the landing 
page of this Materials Cloud Archive entry).