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.
GNU General Public License version 3.
- 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 ).
abICS is developed by the following members.
- 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)
- 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).