Notebook with an analisys of the dependence of kappa as function a the lenght of the simulations, given as supplementary material for the paper:
Aris Marcolongo, Riccardo Bertossa, Davide Tisi and Stefano Baroni, "QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles", arXiv:2104.06383
to install thermocepstrum/Sportran https://github.com/lorisercole/thermocepstrum/tree/master clone the directory from https://github.com/lorisercole/thermocepstrum.git
git clone https://github.com/lorisercole/thermocepstrum.git thermocepstrum
git checkout e22b3dfe652f29b047b3acd0e1705b1342ad485b
cd thermocepstrum
pip install .
The data for the Ice X system are taken from:
[1] Grasselli, L. Stixrude, S. Baroni, Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations, Nature Communications 11 (1) (2020) 3605.
[2] Grasselli, L. Stixrude, S. Baroni, Heat and charge transport in h2o at ice-giant conditions from ab initio molecular dynamics simulations. doi:10.24435/materialscloud:hn-6f , URL https://archive.materialscloud.org/record/2020.73