[Wien] iterative diagonalization crashes

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 .noHinvor eventouch .fulldiag Am 08.01.2012 15:10, schrieb katrusiat: Dear Wien2k developers, I have a problem

[Wien] iterative diagonalization crashes

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 4. However, when I increased the

[Wien] iterative diagonalization crashes

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