Make supercell internally

ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity

http://sourceforge.net/projects/alamode

MIT License

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Closed ttadano closed 2 months ago

ttadano commented 1 year ago

Create a supercell structure internally using the input primitive structure and transformation matrix.

[x] Generate supercell from primitive cell and transformation matrix. Take care with the ordering
[x] Accept a supercell input as well. From the supercell and another input parameter, e.g., PRIMITIVE_CELL matrix, generate the primitive cell.