which parameters to set if extra electrons are to be balanced by background postive charge (Jellium)

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bsmile

which parameters to set if extra electrons are to be balanced by background postive charge (Jellium)

#1 Post by bsmile » Wed Feb 15, 2012 6:10 am

I was told that I don't need to supply additional parameters except to add in NELECT parameter into the INCAR, and VASP will automatically account for the unbalanced negative charges by introducing additional background positive charge.

Is this the case? Or I do need to set IDIPOL and LDIPOL these two parameters or either of them to correctly account for the unbalanced charge effect?

Thanks,
Last edited by bsmile on Wed Feb 15, 2012 6:10 am, edited 1 time in total.

tlchan

which parameters to set if extra electrons are to be balanced by background postive charge (Jellium)

#2 Post by tlchan » Thu Mar 01, 2012 10:12 am

Just setting NELECT is sufficient. The other parameters are for corrections of the total energy, if you need them.
Last edited by tlchan on Thu Mar 01, 2012 10:12 am, edited 1 time in total.

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