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High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code

Stepan S. Tsirkin1*

1 Department of Physics, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland

* Corresponding authors emails: stepan.tsirkin@uzh.ch
DOI10.24435/materialscloud:1r-8w [version v1]

Publication date: Dec 23, 2020

How to cite this record

Stepan S. Tsirkin, High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code, Materials Cloud Archive 2020.171 (2020), doi: 10.24435/materialscloud:1r-8w.

Description

The article presents a series of methods that boost the speed of Wannier interpolation by several orders of magnitude, as well as their implementation in the WannierBerri code. The present dataset contains input files, scripts, and the resulting data, which allow to reproduce the examples and figures published in the article. The current version of the code is also included.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
wannierberri.tar.gz
MD5md5:aa51d395e6def180567ebc4963c16b04
64.8 KiB the current version of the code v0.7.6 ( 16.12.2020 )
run_calc.py
MD5md5:629ac69172eaf96b6d20dadfa62f8c02
4.5 KiB a Python script to run the calculations
input.tar.gz
MD5md5:5c2ddff8701f6d576d70220564061487
99.4 KiB the input files' templates for the calculations
results.tar.gz
MD5md5:1a0896c1ded93bb57a5d27069d5fb1c0
86.2 MiB the results of calculations
reference.tar.gz
MD5md5:3b4254f35b3ef4d34828265b7c20c1b9
215.2 MiB the intermediate files for a reference, or to start a calculation skipping the PWSCF calculations
kmesh.pl
MD5md5:900131388110c29edcf9c35e800e6d89
1.2 KiB generator of kpoint lists - copied from Wannier90

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Preprint (Article that describes the methodology of the WannierBerri code.)
Software

Keywords

Wannier functions Berry curvature Anomalous Hall effect MARVEL/DD6 SNSF ERC

Version history:

2020.171 (version v1) [This version] Dec 23, 2020 DOI10.24435/materialscloud:1r-8w