Publication date: Jun 21, 2020
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations. At the same time, high-throughput (HT) computational materials design is an emergent field that promises to accelerate the reliable and cost-effective design and optimisation of new materials with target properties. The use of MLWFs in HT workflows has been hampered by the fact that generating MLWFs automatically and robustly without any user intervention and for arbitrary materials is, in general, very challenging. We address this problem directly by proposing a procedure for automatically generating MLWFs for HT frameworks. Our approach is based on the selected columns of the density matrix method (SCDM) and we present the details of its implementation in an AiiDA workflow. We apply our approach to a dataset of 200 bulk crystalline materials that span a wide structural and chemical space. We assess the quality of our MLWFs in terms of the accuracy of the band-structure interpolation that they provide as compared to the band-structure obtained via full first-principles calculations. We provide here an AiiDA export file with the full provenance of all simulations run in the project. Moreover, we provide a downloadable virtual machine that allows to reproduce the results of this paper and also to run new calculations for different materials, including all first-principles and atomistic simulations and the computational workflows.
File name | Size | Description |
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README.txt
MD5md5:c658b315915ff73c81bb4e3f37f8e8ff
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5.3 KiB | General information and instructions about this entry |
xsf_insulators.tar.gz
MD5md5:ca59da4cbc07001d89aed01b20d9c097
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17.7 KiB | Crystal structures (XSF format) of the 81 insulating systems used in the paper when considering the valence bands only |
xsf.tar.gz
MD5md5:234323af93a2479729ba9b9f233930f7
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30.1 KiB | Crystal structures (XSF format) of the 200 systems used in the paper (insulators including conduction bands, or metals) |
automated_wannier_discover_data.json
MD5md5:61c4b8f06e62cfd8771d201fb7defcaf
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1.2 MiB | Data on spreads and bands distance of all simulations |
README-virtual-machine.txt
MD5md5:9e3898b17a6057f4920113efbab2dd82
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2.0 KiB | README.txt on how to install the Virtual Machine |
tutorial-with-screenshots-VM.pdf
MD5md5:066107ad91004f19bb636d2766b9e8e6
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2.4 MiB | Instructions with screenshots on how to run a Wannierisation in the virtual machine that we provide |
wannierising_machine_19.07.ova
MD5md5:959502fc0b894c5532d45594e6f9656f
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3.2 GiB | VirtualBox image (based on a modified version of the Quantum Mobile) to install the virtual machine to run automatic Wannierisation |
wannierising_machine_19.07_ansible_scripts.tar.gz
MD5md5:9007aa73602d2539af4316cf77b77f05
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268.3 MiB | Ansible scripts to regenerate the virtual machine from scratch |
LICENSE.txt
MD5md5:809241d8b968e749d93f95131f697efd
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649 Bytes | License information |
README-AiiDA.txt
MD5md5:e3cdd8618d438e2239763c6d2efc4d6f
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5.4 KiB | README.txt on how to import the AiiDA provenance database and access the data |
automatic_wannier_provenance.aiida
MD5md5:a06074da73513af368ecd3293671aa2f
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
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23.3 GiB | AiiDA database, ready to be imported, with the provenance of all calculations run in the project |
Vitale-2020-all-bands.pdf
MD5md5:4d6704ebcc43f2ac3fa90e01fcf658ed
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162.9 MiB | PDF with all band structures computed in this work for easy inspection |
fermi_energies.json
MD5md5:70493b502ecf4a724fbce0ece8e76709
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5.6 KiB | Fermi energy of all materials as computed by Quantum ESPRESSO |
2020.60 (version v3) [This version] | Jun 21, 2020 | DOI10.24435/materialscloud:dd-nz |
2019.0044/v2 (version v2) | Nov 25, 2019 | DOI10.24435/materialscloud:2019.0044/v2 |
2019.0044/v1 (version v1) | Aug 30, 2019 | DOI10.24435/materialscloud:2019.0044/v1 |