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License: Apache License 2.0
Uses the CP2K software package to run DFT simulations on nanoporous materials.
License: Apache License 2.0
The current version of the workflow uses CP2K to calculate the vibrational modes and FTIR and Raman spectra of a material. Unfortunately, it does not allow this calculation to be restarted if it is not completed. As the number of steps required for the calculation is considerably large (6N where N is the number of atoms) it is extremely likely that it will be necessary to restart the calculations for some materials.
Implement an alternative for calculating the vibrational modes and the FTIR/Raman spectra that allows the correct restart at any stage of the simulation.
The current version of the code does not allow the restart of the geometry optimization or charge density calculation.
Add a new option --Restart
to both structure_optimization.py
and charge_density.py
that will add the commands required for restarting a simulation.
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