Yes, I am using Wienncm code. ________________________________________ From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 4:00 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation
I vaguely remember that around 2006, we changed something such that it should work, but I am not sure. If this is true, it could be that these changes were not included in the orb package of the NCM code (you are mentioning non-collinear spin configuration, right?). F. Tran On Mon, 25 Jun 2012, Peter Blaha wrote: > 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 > > _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien