About abICS

What is abICS?

abICS is a software framework for performing configurational sampling in disordered systems, with a specific emphasis on multi-component solid state systems such as metal and oxide alloys. It couples parallel sampling methods with external codes that perform structural relaxation and energy calculations. We provide interfaces for Quantum Espresso, VASP, and aenet, with planned support for OpenMX in the near future.

License

GNU General Public License version 3.

We hope that you cite the following article when you publish the results using abICS.

Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi & Tatsumi Aoyama (2023) Configuration sampling in multi-component multi-sublattice systems enabled by ab initio Configuration sampling toolkit (abICS), Science and Technology of Advanced Materials: Methods, DOI: 10.1080/27660400.2023.2284128

Bibtex:

@article{doi:10.1080/27660400.2023.2284128,
author = {Shusuke Kasamatsu, Yuichi Motoyama, Kazuyoshi Yoshimi and Tatsumi Aoyama},
title = {Configuration sampling in multi-component multi-sublattice systems enabled by ab initio Configuration sampling toolkit (abICS)},
journal = {Science and Technology of Advanced Materials: Methods},
volume = {0},
number = {ja},
pages = {2284128},
year = {2023},
publisher = {Taylor & Francis},
doi = {10.1080/27660400.2023.2284128},
URL = {
https://doi.org/10.1080/27660400.2023.2284128
},
eprint = {
https://doi.org/10.1080/27660400.2023.2284128
}
}

Availability

  • python3
  • numpy
  • scipy
  • toml (for parsing input files)
  • mpi4py (for parallel tempering)
  • pymatgen (for parsing vasp I/O)
  • qe-tools (for parsing QE I/O)

To use VASP as a solver, a patch must be applied to use MPI_COMM_SPAWN. If you wish to use it, please contact us (the e-mail address is written in Contacts ).

Core Developers

abICS is developed by the following members.

ver. 1.0

  • Shusuke Kasamatsu (Yamagata University)
  • Yuichi Motoyama (Institute for Solid State Physics, Univ. of Tokyo)
  • Kazuyoshi Yoshimi (Institute for Solid State Physics, Univ. of Tokyo)
  • Yoshiyuki Yamamoto (Institute for Solid State Physics, Univ. of Tokyo)
  • Osamu Sugino (Institute for Solid State Physics, Univ. of Tokyo)
  • Taisuke Ozaki (Institute for Solid State Physics, Univ. of Tokyo)

 

Document

  • Overview of abICS
    • S. Kasamatsu and O. Sugino, J. Phys. Condens. Matter, 31, 085901 (2019).
  • About Exchange Monte Carlo method
    • K. Hukushima and K. Nemoto,  J. Phys. Soc. Japan, 65, 1604–8 (1996).
    • R. Swendsen and J. Wang, Phys. Rev. Lett. , 57,  2607–9 (1986).