[QE-users] on VCA for use in d3q calculation

[kenneth senados]

Dear qe and d3q experts,

I have a clarification with the d3q for thermal conductivity.

Supposed I have a system i.e., A2B1-xCx where A,B and C are atoms of a
material and I did a VCA for this atom for x=0.2.

I then do a pw.x, then a ph.x then a d3q.x calculation to get the thermal
k. Is it correct that the calculated k is for the A2B0.8C0.2?

What about if I include the isotope scattering? Do I specify also below

B isotopes 2
   Mass(B) 0.8
   Mass(C) 0.2

or is the input above not necessary?

Thanks,

Ken

-- 
Disclaimer:
*The information 
in this electronic message is privileged and 
confidential, intended only
 for use of the individual or entity named as 
addressee and recipient. 
If you are not the addressee indicated in this 
message (or responsible 
for delivery of the message
 to such person), you 
may not copy, use, disseminate or deliver this 
message. In such case, you 
should immediately delete this e-mail and 
notify the sender by reply 
e-mail. Please advise immediately if you or 
your employer do not consent 
to Internet e-mail
 for messages of this kind. Opinions, conclusions and 
other information 
expressed in this message are not given, nor endorsed by 
and are not the
 responsibility of *USTP* unless otherwise indicated by an 
authorized representative of *USTP* independent of this message.*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220309/cc372ece/attachment.html>