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Not sure how to fix it, but here is what the error should mean:<br>
<br>
* INFO (output) INTEGER<br>
* = 0: successful exit<br>
* < 0: if INFO = -i, the i-th argument had an illegal
value<br>
* <b>> 0: if INFO = i, D(i,i) = 0; the matrix is
singular and its</b><br>
* <b>inverse could not be computed.</b><br>
<br>
from<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.netlib.org/lapack/double/dsytri.f">http://www.netlib.org/lapack/double/dsytri.f</a><br>
<br>
On 1/8/2012 8:10 AM, katrusiat wrote:
<blockquote cite="mid:425051326031832@web139.yandex.ru" type="cite">
<pre wrap="">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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</pre>
</blockquote>
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