Hi, I've been working on two Python scripts that may be of use to other PWscf users:
1. https://github.com/BenPalmer1983/pyconverge 2. https://github.com/BenPalmer1983/pybp The first script automates the process of converging ecutwfc and ecutrho w.r.t to energy, force and stress following suggestions/strategies that can be found in the email archives of this forum. Once converged, the script will then run pw.x for a range of k-points and smearing values, and it will plot a chart for the user so they can determine the appropriate k-points and smearing. The second script uses pw.x to calculate the Equation or State and the cubic elastic constants c11, c12 and c44. Currently both scripts make FCC and BCC structures only, but I will be changing the scripts so they will load a structure and other settings from a template input file. I haven't been working on these for very long and I hope to update them soon to add new features. If they, or parts of them, might be of any use to anyone, then that would be great. I'd also be happy for any constructive criticism or feedback. There aren't any notes/manuals (yet), but there is an example input file with output files for each script. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
