Dear Prof. Peter Blaha, Yes for lanthanides, the 5d states are delocalized and situated at the conduction region. I just want to vary the hybridization between O-p states and 5d states by giving a rigid sift of the 5d states away from the fermi level. In order to do so I applied a U at the 5d states. I do believe that the hybridization of the lanthanide 5d states with O-p playing some role to define the underlying physics that I am studying right now. Is there any other way to give a rigid sift?
Regards, Hena ________________________________________ From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 3:50 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation I know that Pavel Novak programmed orb so that it can read more l-values per atom. However, I've never tested this myself because I believe there is no physics in it. In other words: I do not know an atom where it makes sense to put a U for d and f states. For lanthanides the 5d density will be quite delocalized and anyway only some fraction is inside the atomic sphere. So unless you can convince me that you have a physically sensible system, I don't know if I should debug this ... Am 25.06.2012 17:45, schrieb Hena Das: > Dear All, > > I am doing a scf calculation for a particular non-collinear spin > configuration. A am using LDA+U method. When I use the following > case.inorb and case.indmc files: > case.inorb > 1 3 0 nmod, natorb, ipr > PRATT 1.0 BROYD/PRATT, mixing > 1 1 3 > 2 1 3 > 3 1 2 > 1 nsic 0..AMF, 1..SIC, 2..HFM > 0.65 0.07 U J (Ry) > 0.65 0.07 > 0.45 0.07 > case.indmc > -9. Emin cutoff energy > 3 number of atoms for which density matrix is > calculated > 1 1 3 index of 1st atom, number of L's, L1 > 2 1 3 dtto for 2nd atom, repeat NATOM times > 3 1 2 index of 1st atom, number of L's, L1 > 0 0 r-index, (l,s)index > > the program executes properly without any error. However when I use the > other set of case.inorb and case.indmc files: > case.inorb > 1 3 0 nmod, natorb, ipr > PRATT 1.0 BROYD/PRATT, mixing > 1 2 3 2 > 2 2 3 2 > 3 1 2 > 1 nsic 0..AMF, 1..SIC, 2..HFM > 0.65 0.07 > 0.45 0.07 U J (Ry) > 0.65 0.07 > 0.45 0.07 > 0.45 0.07 > case.indmc > -9. Emin cutoff energy > 3 number of atoms for which density matrix is > calculated > 1 2 3 2 index of 1st atom, number of L's, L1 > 2 2 3 2 dtto for 2nd atom, repeat NATOM times > 3 1 2 index of 1st atom, number of L's, L1 > 0 0 r-index, (l,s)index > the program stops by giving the error: error in Vorb. It is not writing > case.vorbup/dn files. In the next set I just use U at the d states as > well as at the f states for atom 1 and 2. Am I giving any wrong input? > Help me to solve this problem. > > Waiting for suggestions. > > Best, > Hena > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien