Hello, Did you execute LDA+U calculation with different configuration before(e.g. single orbital u)? Maybe, case.dmat* files are damaged. please try to update them.
For example, $ runsp -dm -i 1 $ runsp -orb or $ rm *.dmat* $ runsp -orb With best regards, Tomo -----Original Message----- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Tulika Maitra Sent: Tuesday, June 30, 2009 8:51 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LDA+U Dear Dr. Wu, No the case.dmatup file is not empty. The density matrices are written in it. I am not doing a complex calculation. Thanks for any help. -best regards Tulika Maitra ------------------------------------------------------ On Tue, 30 Jun 2009, wu at ph2.uni-koeln.de wrote: > Is your case.dmatup file void ? > Did you run a complex calculation which needs > case.indmc file? > > regards -- H. Wu > > > > > Dear Wien-users, > > > > I wanted to know if it is possible to apply U in two orbitals of the same > > atom (for example d and f orbitals of the same atom). From the user guide > > and mailing list discussions it seems to be possible. But when I tried to > > do such a calculation I encountered the following problem. I am using > > Wien2k_08.2 version. > > > > The first scf cycle was OK. In the second cycle it stops at 'orb -up' > > after lapw0 saying 'error in Vorb' and in the dayfile it says 'can't open > > file 'case.dmatup' whereas in the case.dmatup the density matrices for > > both d and f orbitals are written. I don't really understand where is the > > problem. > > > > My input files are given below: > > > > case.inorb > > > > 1 1 0 nmod, natorb, ipr > > PRATT 1.0 BROYD/PRATT, mixing > > 1 2 2 3 iatom nlorb, lorb > > 1 nsic 0..AFM, 1..SIC, 2..HFM > > 0.37 0.00 U J (Ry) Note: we recommend to use U_eff = > > 0.52 0.00 U J > > > > case.indm > > -9. Emin cutoff energy > > 1 number of atoms for which density matrix is > > calculated > > 1 2 2 3 index of 1st atom, number of L's, L1 > > 0 0 r-index, (l,s)index > > > > > > Thanks for any help. > > > > With regards > > > > Tulika Maitra > > > > _______________________________________________ > > 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