Re: [D3q-discuss] question about group velocity unit

[Lorenzo P. <pa...@gm...>]

> 
> One unrelated query (just out of curiosity): I see that we can convert 
> IFCs from the Finite difference method (from ShengBTE) into thermal2.  
> Is there a  way to achieve opposite: Using D3Q IFCs into ShengBTe?


I don't know. I was in touch with a shengBTE developer many years ago 
and we exchanged informations to do this kind of conversion but I have 
not heard back. It should be trivial to do, the main difference being 
that ShengBTE uses periodic 3-body force constants, which can be 
obtained with from my software using the "-f 0" option of d3_qq2rr.x and 
d3_recenter.x. All the rest is just a matter of converting the units of 
measures (from bohr/a0^2 to eV/Å^3) and paying attention to the order of 
the indexes.

cheers

-- 
Lorenzo Paulatto - Paris