Hi,
I wonder if anybody can help me out. I am trying to make an optimization of a proton, but I don’t know how to set up the charge of the molecule (+1) in the INCAR file.
Any clue will be appreciated,
Sergio.
Charged System (Proton)
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srcalvo
Charged System (Proton)
Last edited by srcalvo on Fri Sep 22, 2006 11:21 pm, edited 1 time in total.
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cpp6f
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Charged System (Proton)
set NELECT = 0.0000001 since setting it to zero will cause vasp to default to a neutral cell and set NELECT = 1. By the way, how does one optimize a single proton?
Last edited by cpp6f on Sat Sep 23, 2006 2:14 am, edited 1 time in total.