[Wien] iterative diagonalization crashes

[Gavin Abo]

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
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