Open ondrejkrejci opened 10 months ago
Makes sense. But is there any chance that it would break some existing scripts (if it even matters at this point)?
But is there any chance that it would break some existing scripts (if it even matters at this point)? Quick check from my side:
tip
is not defined in benzeneBrCl2/params.ini and pyridineDensOverlap/params.ini and PTCDA_single/params.ini and PTCDA_Hartree/params.ini and Graphene_mod/params.ini and Graphene/params.ini and Graphene-spline/params.ini; CoPc-IETS has charge set to 0, so it does not matter.Anything else should be OK.
A few remarques:
PpafmParameters
class defined in the common
module.PpafmParameters
, but it needs to be double-checked.PpafmParameters
in the same way as it is done in wiki.Vbias
parameter is not described in the wiki.Vrange
parameter is missing in the PpafmParameters
class.moleculeShift
class should probably be removed from both.
The default tip parameters in the wiki, in the common.py and in the default params.ini are basically old and they do not capture the right physics of the most common (Cu-)CO tip.
I would suggest to changing it to:
What do you think?