Query regarding the 'PS' label of TOPOND output
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Hello,
I have performed a topological calculation using the TRHO keyword. In my output file, within the "CRITICAL POINTS FOUND" section, I notice that some atoms or sites are labeled as "PS" instead of a chemical symbol. The "PS" label is associated with a (3,-1) critical point.
Could anyone please explain what the "PS" label stands for and how to interpret it? If "PS" represents an atom, is there any way to determine which atom it is?It is worth mentioning that I used a pseudopotential for one of the atoms in my system. Please find below the relevant section of my output file, as well as the input file used for the calculation.
Thank you in advance for your help.
Best regards
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Hi,
In the context of TOPOND, PS does indeed label an atom for which a PSeudopotential is used. At some point of the output the coordinates of the PS atomic center are printed, which should allow for its identification.
Hope this helps,
Alessandro Erba
Professor of Physical Chemistry
Department of Chemistry, University of Torino
[email protected] -
Hi,
In the context of TOPOND, PS does indeed label an atom for which a PSeudopotential is used. At some point of the output the coordinates of the PS atomic center are printed, which should allow for its identification.
Hope this helps,
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