Some people use harmonic and enharmonic force constant method.
I am a little confused about the method by steps and how we find thermal conductivity w.r.t temperature?
Dear Yasir Saeed,
Quantum espresso cannot calculated lattice thermal conductivity itself. You need to use phono3py/ShengBTE/alamode code in order to calculate kl. First, you need to create a qe input filee (pwscf), using ibrav=0, lattice vectors in bohr unit, atomic coordinates in crystal unit. Using the input file, run phono3py/third_order.py to create supercell within finite displacement method. Then you need to write a script that will copy all header option, specially &control and &system to each supercell file and rename to scf.in and generate sequential folder namely, disp-00001...ect. Now run pwscf for each supercell and please donot forget to select force calculation in pwscf input file. After this step you need to run phono3py to calculate second order (harmonic) and third order (anharmonic) force constants. Finally, run phono3py to calculate lattice thermal conductivity using dense q-point grid and primitive cell. Hope you can do it. Best Wishes!
Hi all
How can i calculate entropy and specific heat capacity using espresso?
Dear Enamul Haque,
I have calculate the lattice thermal conductivity using phono3py and quantum espresso. Now, I have to calculate and plot the Gruneisen parameter, phonon lifetime and group velocity to explain the results of lattice thermal conductivity that i have obtained. Please help me out to calculate and plot these parameters.
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