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