[Wien] iterative diagonalization crashes

[Peter Blaha]

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
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-- 
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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
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