Linkage to other tools

Linkage to other tools is summarized here.

• Trial use

  Some of you might want the quick trial use of OpenMX. The following is one of such tools.

  • MateriApps LIVE!:
    http://ma.cms-initiative.jp/en/whats-materiapps/try_apps/about-materiapps-live?set_language=en

    MateriApps LIVE! offers an environment where one can try out computational materials science simulation freely, using a notebook PC, etc. All environment required to begin tutorials, such as MateriApps applications, OS (Debian GNU/Linux), editors, and visualization tools, is provided in a USB memory stick. Since OpenMX is available as one of simulation tools in MateriApps LIVE!, you might be able to consider MateriApps LIVE! as an environment for the trial use of OpenMX.

• Binary distribution

  The binary distribution of OpenMX on LINUX environments is available as follows.

  • Debian: https://packages.debian.org/search?keywords=openmx
  • Ubuntu: https://launchpad.net/ubuntu/+source/openmx

• Graphical User Interface (GUI) and/or job scheduling environment

  A couple of GUIs and job scheduling environments for OpenMX calculations are available as follows.

  • ASE: https://wiki.fysik.dtu.dk/ase/ase/calculators/openmx.html
  • sisl: http://zerothi.github.io/sisl/docs/latest/api-generated/sisl.io.html
  • OMXTool: https://github.com/Ncmexp2717/OMXTool
  • Winmostar: https://winmostar.com/jp/manual_jp/V9/html/winmos/solid/winmos_openmx.html

• Visualization in general

  OpenMX generates cube, md, xyz, xsf, axsf, and cif files. These files can be visualized by many software. The following is some of them.

  • OpenMX Viewer: http://www.openmx-square.org/viewer/
  • XCrySDen: http://www.xcrysden.org/
  • VESTA: http://jp-minerals.org/vesta/en/
  • Molekel: http://www.cscs.ch/molekel/

• Visualization of Fermi surfaces

  The Fermi surfaces can be visualized by FermiSurfer.

  • FermiSurfer: http://fermisurfer.osdn.jp/

• Analysis of molecular dynamics simulations

  You might want to analyze the trajectory generated by molecular dynamics simulations in OpenMX. The following is one of such tools.

  • ASAP: http://www.mch.rwth-aachen.de/

• A tool to read and operate OpenMX Kohn-Sham Hamiltonian

  A tool by Dr. Artem Pulkin is available to read and operate OpenMX Kohn-Sham Hamiltonian at the following website:

  • openmx-hks: https://github.com/pulkin/openmx-hks

• Tight Binding Studio

  Software package to construct Tight Binding (TB) model in combination with first-principles calculations including the OpenMX code.

  • Tight Binding Studio: https://tight-binding.com/

• Thermoelectric properties

  Thermoelectric properties can be calculated by BoltzTraP via an interface with OpenMX or an external tool: QTWARE based on an NEGF method.

  • BoltzTraP: https://doi.org/10.1016/j.cpc.2006.03.007
  • QTWARE: http://www.rs.tus.ac.jp/takahiro/QTWare.html

• Jx: An open source software for calculating magnetic interactions based on magnetic force theory, which is interfaced with OpenMX code. Though the original OpenMX code also supports a similar calculation, the Jx code is a post processing code which has been developed by the Prof. M.J. Han group in KAIST, and released independently.
  • Jx: https://doi.org/10.1016/j.cpc.2019.106927

• Physical properties derived from Wannier functions

  Maximally localized Wannier functions can be utilized to efficiently and accurately calculate a wide variety of physical properties. OpenMX provides an interface with an post processing code: Wannier90.

  • Wannier90: http://wannier.org/

    The post processing code enables us to constructs maximally localized Wannier functions using results from a first-principles SCF calculation, and calculates physical properties such as Wannier projected DOS and bandstructure, Fermi surface, Berry phase related properties (anomalous Hall conductivity, optical conductivity, and orbital magnetization), and thermoelectric properties. See the details for the section 'Interface with Wannier90'.

• Phonon related properties

  To calculate phonon related properties such as phonon dispersion and thermal conductivity, OpenMX can be combined with ALAMODE as explained in the following website:

  • ALAMODE: https://alamode.readthedocs.io/en/latest/tutorial.html

• DCore: DMFT solver interfaced with DFT codes

  DCore based on dynamical mean-field theory (DMFT) has an interfaces with OpenMX as explained in the following website:

  • DCore: https://issp-center-dev.github.io/DCore/master/tutorial/srvo3_openmx/openmx.html#