[Phonopy-users] Phono3py for thermal conductivity calculation

[tangdaosheng17 <tan...@16...>]

Dear Prof. Togo,


I ran the example of silicon in Phono3pyhttps://github.com/phonopy/phono3py/tree/master/example/Si-PBE. However, the calculated thermal conductivity of silicon is 141 W/mK when Q-grid is 25*25*25, lower than that from experiment (~150 W/mK). There is no INCAR file in the example. Does it result from loose setting in VASP calculation? 


Thanks,
Daosheng

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Dao-Sheng Tang
PhD student of Engineering Thermophysics
School of Aerospace Engineering
Tsinghua University, Beijing, China
Email: tan...@ma...