[Pw_forum] 3rd order Interatomic force constant : thirdorder.py

[Prasad Matukumilli]

Dear QE users,
 I wish to calculate interatomic force constant 3rd order,
which is required as input to use ShengBTE to calculate thermal
conductivity.
Please anyone help me in getting IFC 3rd order. I am using QE. 5.2.1


You can use "thirdorder.py" code of ShengBTE to generate 3rd  IFCs, go
through its documentation for more details

Best regards,
Prasad Matukumilli
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180211/d669a695/attachment.html>