Page 1 of 1

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

Posted: Wed Feb 15, 2012 6:10 am
by bsmile
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,

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

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