Maybe you can send also the struct file such that I can try. 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 >
