How should I calculate lattice thermal conductivity in Quantum ESPRESSO? I have installed phonopy. My Linux distribution is Ubuntu.
Some years ago I found the following steps in ResearchGate: You need:
- First, you need to create a QE input file (
ibrav=0, lattice vectors in bohr units, atomic coordinates in crystal units.
- Using the input file, run
phono3py/third_order.pyto create supercell within finite displacement method.
- Then you need to write a script that will copy all header option, specially
&systemto each supercell file and rename to
scf.inand generate sequential folder namely,
- Now run
pwscffor each supercell and please do not forget to select force calculation in
- After this step you need to run
phono3pyto calculate second order (harmonic) and third order (anharmonic) force constants.
- Finally, run
phono3pyto calculate lattice thermal conductivity using dense q-point grid and primitive cell.
there is this D3Q package that works seamlessly with Quantum Espresso.
I used it in several papers such as PRB 98, 220301(R) (2018). Easier than the QE-phonopy-shengbte chain. Quite demanding computationally, though.
G Fugallo et al., PRB 88, 045430 (2013)