Respected QE users and developers, I read the paper on calculating the thermal conductivity from the Density Functional Theory (https://www.nature.com/articles/nphys3509). I am trying to calculate the thermal conductivity for different systems using this method. I do not have knowledge of how to do it with QE codes. I am unable to find a detailed description of the thermal conductivity calculation in the QE documentation.
The paper states that "The methodology presented above has been implemented in the Quantum ESPRESSO suite of computer codes: a Car–Parrinello (CP) AIMD trajectory is first generated using the cp.x code; the energy flux is then evaluated along this trajectory by an add-on to the pw.x code implemented using several density-functional perturbation theory routines borrowed from the ph.x code; the thermal conductivity is finally computed from the GK relation, or the equivalent Einstein relation." I am unable to follow this and do the computation. I will be very grateful if someone can guide (for an amateur) to how to go about doing the calculation or can provide a detailed documentation on how to do the calculation (hands-on). Thanks and regards Arihant Bhandari PhD student Indian Institute of Technology Kanpur
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