Download, installation, first run of WannierTools

Requirements

WannierTools is written in Fortran language. In order to install WannierTools, basic UNIX knowledge is required. The user should be acquainted with the tar, gzip or git, and ideally with the make command of the UNIX environment.

WannierTools requires that the BLAS and LAPACK package are installed on the computer. This package can be retrieved from many public domain servers, for instance http://math-atlas.sourceforge.net, but if possible one should use an optimized BLAS package from the machine supplier, such as MKL for Intel architechrure. 

If you want to run WannierTools in multicore system, you need an implementation of Message Passing Interface (MPI) such as MPICH.

In summary, You need to install the following (mandatory) packages:

  • Fortran compiler (gfortran,  intel fortran compiler or else)
  • An implementation of Message Passing Interface (MPI) such as MPICH higher than 2.1.5
  • LAPACK and BLAS library

How to obtain

WannierTools is an open source software. You can download the latest version from Github repository https://github.com/quanshengwu/wannier_tools

Using git clone:

git clone https://github.com/quanshengwu/wannier_tools.git

Or download the zip or tar.gz file from https://github.com/quanshengwu/wannier_tools/releases

 

Build system

After uncompress the source file, you will get a folder called wann_tools/ (we call it root directory)which contains six subfolders, bin, doc, examples, phonopyTB, src, wannhr_symm.

root/src

Holds the source files of WannierTools, and a low-level Makefile. 

root/bin

Holds executable binary file wt.x after the compilation. 

root/examples

Holds several typical examples.

root/doc

Holds the documentation files.

root/phonopyTB

Holds the python scripts to generate tight binding models for phonon system.

root/wannhr_symm

Holds the python scripts to symmetrize the tight binding model. 

Installation

Please read the file INSTALL in the root directory in order to install WannierTools.

 

First run of WannierTools

After the installation, it’s time to get the first run of WannierTools. Let’s try to calculate the band structure and the Wilson loop of the Haldane model.

 

 

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