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ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
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Niggli reduction #109

Closed ttadano closed 11 hours ago

ttadano commented 1 year ago

To find the best G that minimizes |q+G|, we should use the Niggli reduction first. This will be particularly important for hexagonal lattice or other distorted lattice.

https://scripts.iucr.org/cgi-bin/paper?sh5006

ttadano commented 1 year ago

Niggli reduction for the reciprocal space was implemented in 7388e3ddf23930e16bcc3c23ef2a042ff4c2c80c.