On Fri, 27 Mar 2009, saqib.javaid at ipcms.u-strasbg.fr wrote: > > Dear PWSCF users, > I have question regarding utilization of different type of Ultrasoft > pseudopotentials. Is it correct to use different type of ultrasoft PS ( like > rrkjus and Vanderbilt) for different atoms in a given system??? (e.g. one can > use rrkjus PS of Cobalt and Vanderbilt PS of Mn with same XC functionals in a > given system)
There is a similar question from beginning of this month, and the answer I remember is yes, as long as they use the same XC functional (as you stated) However I got a question arising from this, too. Why are rrkj pseudos sometimes called ultrasoft? In the book by Richard Martin the terms "ultra-soft" and "norm-conserving" are opposites, so only Vanderbuilt pseudos or (PAW) are "ultrasoft". However Troullier-Martins and rrkj are norm-conserving and thus I conclude "not" ultrasoft ?! I would greatly acknowledge any comment. Cheers Marcel
