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Hi,

For some hypothetical purposes I need data of the charge density of a structure,say dimer, by summing the atomic charge density and the same density with different position in supercell. (The position of the other atom in the dimer. )

For summing procedure, how can I translate the charge density data of an atom to a different position in the same supercell?


For visualization purposes, I think the CHGCAR file should be arranged again and must contain the charge density information of the second (translated) atom of the dimer.

Is it possible doing that without too much computational afford?
(without taking integrals of of the wave-functions)

torehan

ps: .. and yes, I know that VASP can calculate the charge density of the dimer.





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