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Hi everyone,

I am a very new vasp user. I have some question regarding vasp calculation may be it is stupid question. I would like to know that vasp can possible to calculate the system that the charge of system is not neutrality such as the charge of system = +1. Due to I have some system to test when the system is not neutrality.

Here is my INCAR file
------------------------
Prec=High
GGA=PW91
ENCUT=500
NSW = 1000
IBRION = 2
ISIF = 2
ISMEAR = 0
SIGMA = 0.1
LCHARG = False
LWAVE = False
EDIFF=1e-5
EDIFFG=-0.03
IALGO=48
NPAR=8

I hope to get essential information from everyone in this forum that are experts in vasp calculation

I have been using VASP for some time now and have run into the same question. I would like to know the answer. I have read through the manual and forums and have not found anything. Using other simulation packages that treat the system in a non-periodic manner require specification of the charge. However when the system is extended in space I am not sure if the charge matters any longer (?) although I think it would as each repeat unit would have the same charge. At any rate, if this concerns you do what I do and chose an atom to "tie off" your system so to speak, add something to balance out charge (giving a neutral system) with a Na or Cl ion weakly bound, like a complex.