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
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
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.*
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