Crystal Model Processing Software Using Crystallographic Approaches

  Generation of crystal models is an unavoidable part of first-principles calculations and other computational simulations at the atomic level. The author developed a versatile single-file code that can make various models, such as crystallographic conventional cells, supercells, and slab-and-vacuum models, as a one-liner command. Computer-assisted generation of steps-and-terraces and grain boundary models is also possible.

[Program Availability]

Tested on Xeon CPU, CentOS 7.9, Perl 5, phonopy 2.19.1. The program consists of a single file executable in Perl 5, with no external Perl modules. Unix/Linux environment is recommended because the program is executed with arguments on the command line. Some functions require the ability to execute phonopy on the command line. The input files and variables used for the tests are described in the documentation.