Bug in pwlog2trajectory.get_total_energy

vossjo / ase-espresso

ase interface for Quantum Espresso

GNU General Public License v3.0

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Closed mhoffman closed 9 years ago

mhoffman commented 9 years ago

The pwlog2trajectory tool apparently only applies the -.5TS correction if the dipole correction is turned off, see https://github.com/mhoffman/ase-espresso/commit/8fe4adc96815d65bd8b6cea0d460569b9d22d533 for a fix.

vossjo commented 9 years ago

Thanks, Max!