Ok. There was another problem with your case.struct: the RMT of some atoms were too small, leading to core leakage (during init_lapw). Also, with LDA+U it is better to use large RMT because U is applied only inside the sphere.
On Thu, 28 Jun 2012, Hena Das wrote: > Thank you for the solution, it is working now. > > ________________________________________ > 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: Wednesday, June 27, 2012 1:54 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] Problem in LDA+U calculation > > I have the same problem and the error message in case.outputorbup is > "Conflict in atom orb. number: lorb 3 ne ll 2". > The reason is that in case.dmatup(dn), the blocks for a given atom are > ordered in increasing value of l (even if they are not ordered in case.indmc), > while orb thinks that the order is like in case.inorb. > I solved the problem by ordering the values of l in case.inorb (don't > forget to also order the values of U and J accordingly): > 1 2 2 3 > 2 2 2 3 > 3 1 2 > Then it runs. > > Another unrelated problem: during init_lapw, lstart complains about the > values of R0 in case.struct. You have to regenerate case.struct, such that > the values of R0 (they are set automatically) are ok. The values of R0 > should never be set manually. > > > On Wed, 27 Jun 2012, Hena Das wrote: > > > @Robert: Yes I used Wien2k orb executables. > > @Tran: I followed your suggestion and tried to do the same in Wien2k. The > > same error appeared even in Wien2k. > > I tried both options : 1 2 3 2 > > 2 2 3 2 > > & > > 1 2 2 3 > > 2 2 2 3 > > Below are the case.indmc and case.inorb files that I have used: > > 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 dtto for 2nd atom, repeat NATOM times > > 0 0 r-index, (l,s)index > > 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 iatom nlorb, lorb > > 1 nsic 0..AMF, 1..SIC, 2..HFM > > 0.53 0.07 > > 0.43 0.07 U J (Ry) > > 0.53 0.07 > > 0.43 0.07 > > 0.43 0.07 > > > > I hope I am not using any wrong input. Can you please check. > > > > Hena > > > > ________________________________________ > > 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: Wednesday, June 27, 2012 3:22 AM > > To: wien at zeus.theochem.tuwien.ac.at > > Subject: Re: [Wien] Problem in LDA+U calculation > > > > Dear Hena, > > > > Actually, it should work with WIEN2k (I don't know with Wienncm). > > I have tried myself on NiO with > > l=1 and 2 on nickel and l=1 on oxygen and it's running properly. > > The first thing you should do is to try with WIEN2k and > > see if it works or not. If it works with WIEN2k, but not with > > Wienncm, it could be that also a c-shell script of Wienncm has to be > > modified. > > > > But just in case, you can also try this: > > > > replace > > > > 1 2 3 2 > > 2 2 3 2 > > > > by > > > > 1 2 2 3 > > 2 2 2 3 > > > > in case.indmc and case.inorb > > > > F. Tran > > > > On 25.06.2012 17:45, Hena Das wrote: > > > > >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 > > _______________________________________________ > > 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 >