[Pw_forum] utilization of different Ultrasoft pseudopotentials
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
[Pw_forum] utilization of different Ultrasoft pseudopotentials
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) With best regards Saqib JAVAID PhD Student University of Strasbourg Strasbourg, France. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] utilization of different Ultrasoft pseudopotentials
On Fri, 2009-03-27 at 15:17 +0100, Marcel Mohr wrote: > 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? this was referring to "rrkjus" which are indeed ultrasoft. note the additional "us". axel. > 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 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- === Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 === If you make something idiot-proof, the universe creates a better idiot.
[Pw_forum] utilization of different Ultrasoft pseudopotentials
On Fri, 2009-03-27 at 15:04 +0100, 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) yes. check out the FAQ. a. > With best regards > Saqib JAVAID > > PhD Student > University of Strasbourg > Strasbourg, France. > > > This message was sent using IMP, the Internet Messaging Program. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- === Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 === If you make something idiot-proof, the universe creates a better idiot.
