[Pw_forum] Convergence and Equation of State

[Ben Palmer]

Hi all,

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.

Thank you,

Ben Palmer
Student @ University of Birmingham