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ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
132 stars 53 forks source link

Irreducible representation #77

Closed ybC007 closed 1 year ago

ybC007 commented 1 year ago

Hello, we want to calculate the irreducible representation of crystal for some reasons. But it seems that alamode can't do that. May you provide some advice? And another problem is that the SCPH calculation can't output the eigenvectors, so we want to read the XX.scph_dymat file and diagonalize the matrix at kpoint q = (0 0 0), but we don't know the unit and the order of the content in the file, could you show us the detailed format of the xx.scph_dymat file? Thanks a lot.

ybC007 commented 1 year ago

It's settled. Just need to read the source code scph.cpp.