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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

element.xu mode is added and displacement is forced to [-0.5,0.5] assuming… #124

Open nim-hrkn opened 1 year ago

nim-hrkn commented 1 year ago

is.xu and element.xu modes are added and displacement is forced to [-0.5,0.5] assuming that it is [-0.5,0.5) in interface/LAMMPS to fit aiida-lammps.