Not sure how to fix it, but here is what the error should mean: * INFO (output) INTEGER * = 0: successful exit * < 0: if INFO = -i, the i-th argument had an illegal value * *> 0: if INFO = i, D(i,i) = 0; the matrix is singular and its* * *inverse could not be computed.*
from http://www.netlib.org/lapack/double/dsytri.f On 1/8/2012 8:10 AM, katrusiat wrote: > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120108/e1879038/attachment.htm>