Quantum ESPRESSO support with ShengBTE v0.9.15 and thirdorder.py v1.0.0

Post date: Aug 20, 2014 12:08:56 PM

New releases of ShengBTE and thirdorder.py are available from the Downloads section. The new releases bring major changes in the form of support for Quantum ESPRESSO as a DFT backend, as well as some minor bug fixes in the code. These improvements have been made possible thanks to the coding and testing work of Dr. Antti J. Karttunen.

The changes affect the usage of thirdorder.py. Indeed, no script with the name "thirdorder.py" exists in this release. Code needed by both the ESPRESSO- and VASP-based workflows is now in the thirdorder_common module, the traditional VASP interface has been moved into thirdorder_vasp.py and the new ESPRESSO-based code is in thirdorder_espresso.py. Apart from the name of the script, no changes should be necessary in VASP-based workflows. Users interested in the new ESPRESSO interface should refer to the documentation.

We hope that that ESPRESSO support will serve to expand the user base of ShengBTE by providing the tools needed to complete a fully open-source workflow for atomistic calculations of the lattice thermal conductivity.