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.
Project description
aiida-QECpWorkChain
Car-Parrinello Work Chain. This code was used to perform the simulation work of this PhD thesis
Usage
- setup your aiida postgresql database, rabbitmq, and AiiDA. This can be done following the official documentation
- install the package via
pip install . - setup aiida-quantumespresso by configuring the remote computers and the remote code (
cp.xandpw.x) as described in the official documentation. Load the pseudopotential in the database - as a starting point you can have a look at the example in examples/example1.py, and change it according to your need. In particular you will need to modify the remote computer configuration and the pseudopotential family, and of course the starting configuration.
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