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5 votes
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Significant external pressure in non-SCF calculation results

The energy, pressure, forces etc are only accurate for a converged K-point grid. When you do a band structure calculation, you are sampling a tiny subset of reciprocal space and e.g. pressure will ...
Tyler Sterling's user avatar
2 votes

Quantum ESPRESSO: how to calculate mobility?

A simple equation for the electron mobility is $\mu=e\tau/m^*$. Here, $e$ is the electron charge, and the effective mass $m^*$ can be obtained by fitting a parabola to a band minimum/maximum as ...
leopold.talirz's user avatar

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