Car-Parrinello Work Chain with Quantum Espresso. This workchain does a full CP simulation, from the choice of the electronic mass and the timestep, to the choice of the best parallelization options, and then it does the NPT equilibration and a final NVE simulation at the prescribed P and T. Automates as much as possible.
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curl https://depscope.dev/api/check/pypi/aiida-qecpworkchainLast updated · 2023-04-05T13:40:53.632047Z