Suggestion

[billcsu]

1. It would be beneficial to have the capability to monitor real-time calculation progress of files in the directory through calc.force.plot() or calc.energy.plot(). Presently, we are only able to plot completed h5 files, and not those still undergoing calculation. Furthermore, it is currently not possible to generate a scatter plot for convergence tracking of residual stress of force; only the force vector of the final structure can be plotted.

2. The current version appears unable to generate a diagram depicting the final optimized structure, and lacks an interface for drawing the CONTCAR diagram. (ver. 0.7.3)

Tks.!

[martin-schlipf]

We plan to release the feature to monitor calculations in real time with the next release of VASP since it requires changes to the Fortran source code. You will be able to set an INCAR tag LSYNCH5 so that the data is always up-to-date and not buffered. Since this may result in a slower calculation e.g. for MLFF-type calculations the default is not to update the HDF5 file.

Plotting the CONTCAR file was added in version 0.9.0.