Hi,
The admin said it was not quite possible to do charged slab calculation with vasp (see this thread http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.2463 for detail), but i did see people like Matthew Neurock did this kind of calculation to simulate the electrochemical double layer. They calculate the real energy of {slab}+{extra charge} by subtracting two items: E_{background-slab}(interaction energy between the slab and the homogeneously distributed background compensating charge) and E_{background}(the energy of that background) from the calculated DFT energy, and they said the sum of these two items was equal to the integration of the average potential in the unit cell over Q, which is from 0 to q (extra charge added). I suspect if they are true, see their article for detail (http://onlinelibrary.wiley.com/doi/10.1 ... 02540/full)
charged slab calculation
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yellowice
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charged slab calculation
Last edited by yellowice on Mon Mar 07, 2011 8:49 am, edited 1 time in total.
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support_vasp
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Re: charged slab calculation
Hi,
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