search

ttadano / alamode

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

How to convert a second-order force constant matrix obtained by almode to FORCE_CONSTANTS in phonopy format #186

Closed zhangyuwen984 closed 2 months ago

zhangyuwen984 commented 2 months ago

Now that I have the si.fcs and si.xml files, how do I convert them to FORCE_CONSTANTS

ttadano commented 2 months ago

You can use the ALM option in phonopy. https://phonopy.github.io/phonopy/command-options.html