Yes, it has calculated density matrix for atom 1 l=3&2, atom 2 l=3&2 ans atom 3 l=2. So, the case.dmatup/dn files look okay to me.
Hena ________________________________________ From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Robert Laskowski [rol...@theochem.tuwien.ac.at] Sent: Tuesday, June 26, 2012 6:05 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation do you have correct dmats up/dn ? Robert On Tuesday, June 26, 2012 20:58:11 Hena Das wrote: > Hi Robert, > > Thank you for your suggestion. I checked that the orb executables from > Wien2k giving the same problem. The case.vorbup file is not complete, it > has only one line written " 1 1 3 0.000000E+00 nmod, nsp, natorb, > muB*Bext (Ry), spin up". > > Waiting for more suggestions. > > Best, > Hena > > ________________________________________ > From: wien-bounces at zeus.theochem.tuwien.ac.at > [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Robert Laskowski > [rolask at theochem.tuwien.ac.at] Sent: Tuesday, June 26, 2012 3:21 AM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Problem in LDA+U calculation > > Hi, > I am nearly sure that orb form wien2k can be used in wienncm, there is no > use of spins in orb program. > But you should test it first, use one l per atom and check if the both give > the save potentials. If they do, then use wien2k orb in wienncm run. > > regards > > Robert > > On Monday 25 June 2012 22:07:52 Hena Das wrote: > > 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 [tran at 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 > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > Dr Robert Laskowski > Vienna University of Technology, Institute of Materials Chemistry, > Getreidemarkt 9/165-TC, A-1060 Vienna, Austria > tel. +43 1 58801 165303 Fax +43 1 58801 15698 > _______________________________________________ > 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 -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675 Fax +43 1 58801 15698 _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien