[Pw_forum] calculating the third-order expansion coefficients

Éric Germaneau germaneau at sjtu.edu.cn
Fri Jul 4 02:38:17 CEST 2014

Dear all,

I'm trying to understand how to use D3 code in order to calculate the 
third-order expansion coefficients.
I ran the example13 provided in PHonon package, however I can't figure 
how to compute the C_{x,y,z} tensor components, B_ and I_ .
Can someone provide some references about since?

Thank you,


Éric Germaneau (艾海克), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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