Relate to the PhonTS: second and third force in DFPT?
Posted: Sat Dec 01, 2018 2:28 am
Dear all,
I'm interested in the thermal conductivity calculations in Abinit. However, until now it seems can only calculate the electronic part thermal conductivity. Now I find that the code PhonTS (http://phonts.mse.ufl.edu/index.html,just for example) can calculate the lattice part thermal conductivity, But it needs the second and/or third derivative force constants. I wanna know if there is a way to get the forces on each (displaced) atoms with the help of DFPT method?
Any answers will be great!
Thank you !
I'm interested in the thermal conductivity calculations in Abinit. However, until now it seems can only calculate the electronic part thermal conductivity. Now I find that the code PhonTS (http://phonts.mse.ufl.edu/index.html,just for example) can calculate the lattice part thermal conductivity, But it needs the second and/or third derivative force constants. I wanna know if there is a way to get the forces on each (displaced) atoms with the help of DFPT method?
Any answers will be great!
Thank you !