Open ondrejkrejci opened 1 year ago
We could add a way into PPSTM_simple.py and GUI to upload the geometry from npy or xsf files directly in the FHI-aims reading procedure. There also should be some "error proof" check on the way somewhere as on can make a mistake easily.
Problem:
if in FHI-aims control.in one is having:
the cube starting vector is not (0,0,0): e.g.:
even though the difference is only 0.05 Å - this is not ideal in terms of simulations via PPSTM_simple.py, or the GUI.py, where we are using geometry.in directly within the FHI-aims reading procedure. The shift in the cube file causes shift of the internal coordinates in the PP-AFM precalculations.
Current solution:
The only way around is to use the latest version of PP-AFM and
mv geometry.in geometry-aims.in
and use ASE to get new geometry.in from any of the xsf files, that PP-AFM produces.We should find a better (and more automatized) way around it!