Hello everyone. In the supercell I am working on, there are 3 fictitious Hs with charge 1.25 and 3 fictitious Hs with charge 0.75. In the input I have, I should mention that I have totally 6 Hs.
But my question is about the actual calculation, considering the charge of the fictitious H, if I want to use the number of the atoms to calculate a property of a structure, should I consider the number of the fictitious Hs as half of the total number of them, I mean: N = number of the usual atoms + (total number of the fictitious Hs)/2 because of their charges or I should keep it unchaged and mention the total number of the atoms, here it will be 6? N = number of the usual atoms + total number of the fictitious Hs I would be thankful to have your kind reply. Regards, Sarah
