After an increase of the basisset you have to use -it1 (or better -it2). In particular it is important that you recreate case.storeHinv files. (you can also use: touch .noHinv or even touch .fulldiag
Am 08.01.2012 15:10, schrieb katrusiat: > Dear Wien2k developers, > > I have a problem with the iterative diagonalization. > > I am using Wien2k version 11.1 to run an scf cycle with the switch -it1 so > that full diagonalization is done in the first iteration. This worked great > when my matrix size was about 40000. However, when I increased the RKM value > and got 50000 basis functions, the scf run which I launched on top of the > previous converged calculation crashed in the second iteration during the > iterative diagonalization. This message was writtne into the lapw1.error file: > > jacdavblock > dsytri: info = 1 > > What does this error mean and what shall I do to fix it? > > Thank you very much, > Kateryna Foyevtsova > _______________________________________________ > 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 Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------