Multiwfn forum

Antuán

Member

Registered: 2020-11-19

Posts: 11

Problem with suffix 'a' in contour lines

Hi again.

Making the contour lines I have encountered a bug for the using of suffix 'a' in order to indicate Angstrom instead of Bohr. Here you are the sequence used after the corresponding topological analysis from the main menu:
4/1/2/grid selection/1(xy plane)/for z I used 0.0a and the units of the generated graph are always Bohr instead of Angstrom. Doesn't matter because you can use option -8 that works correctly, but this problem seems not to appear for the other plane directions. Just a little detail. Thanks again!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Problem with suffix 'a' in contour lines

I think you misunderstand the meaning of adding the "a" suffix, this is not a bug. Defining the plane for plotting and setting the unit of axes are fully independent with each other. Adding "a" suffix or not determines which plane will be calculated, while option -8 in post-process menu determines which unit will be used for drawing the axes on the map. So, for example, you can ask Multiwfn to calculate data for Z=5 Bohr XY plane but show the axes using Angstrom unit.

Antuán

Member

Registered: 2020-11-19

Posts: 11

Re: Problem with suffix 'a' in contour lines

I understand ...
Thank u for the kind explanation.
Regards