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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/308dca94/attachment-0001.htm>