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#1 2021-08-23 15:12:20
- 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!
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#2 2021-08-23 22:33:56
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.
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#3 2021-08-24 14:15:41
- 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
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