Preparation for ThreeBodyTB

To perform calculations based on the tight-binding method, including three-body interaction, utilize the package released as ThreeBodyTB.

Since this feature is executed by invoking Julia, the Julia environment have to be prepared in advance. Additionally, MPI parallel processing is not supported (OpenMP parallel processing is available).

Installation

Install the software on the machine that will be used for the calculation (e.g. if you will plan to submit the job to a calculation server, the installation should be done on that server).

  1. Download the installer or executable file from the Julia download page and complete the installation.

  2. Launch Julia’s interactive execution environment and install the ThreeBodyTB package.

    using Pkg
Pkg.add("ThreeBodyTB")

    If you plan to use DOS/Band, also install the Plots package.

    Pkg.add("Plots")

Configuring NanoLabo

  • To run locally (on the machine running NanoLabo)

    Click the mainmenuicon in the upper left corner of the screen, then open Properties ‣ Julia to set the path to the julia executable file.

  • To run remotely (on calculation server etc.)

    If julia is installed in ~/julia*directory, it will work with the PATHautmatically added, so no additional configuration is necessary.

    If Julia is installed in a different location, click the mainmenuicon in the upper left corner, open Network ‣ SSH server, and add the PATH to the job script.

    export PATH=(julia installation destination)/bin:$PATH

Troubleshooting

  • When using the combination of ThreeBodyTB 1.0.0 or later and XML2_jll 2.12.0 or later, you may encounter the following error.

Warning: XMLError: xmlSAX2Characters: huge text node from XML parser
ERROR: LoadError: InexactError: trunc(Int64, NaN)

In this case, launch Julia’s interactive execution environment and downgrade to XML2_jll 2.11.5 or earlier.

using Pkg
Pkg.add(PackageSpec(name="XML2_jll", version="2.11.5"))