lsqt_sigma.out

This file contains the running electrical conductivity \(\Sigma(E,t)\) as a function of energy \(E\) and correlation time \(t\), from linear-scaling quantum transport (LSQT) calculations. It is produced when invoking the compute_lsqt keyword in the run.in input file.

File format

• The number of columns equals the number of energy points. The energy values can be inferred from the parameters to the compute_lsqt keyword.

• The number of rows equals the product of the number of MD steps for one run and the number of independent runs (supposed to be equilibrium ones), and the results from different runs can thus be averaged to reduce the statistical uncertainties.

• The electrical conductivity values are in units of S/m.