[Wien] lapw1 crash with SECLIT - Error in Cholesky

[Pavel Ondracka]

On Thu, 2014-10-09 at 06:23 -0500, Laurence Marks wrote:
> Why are you using P1? You have made everything much slower and less
> efficient.
> 
> Beyond this it is hard to guess.
> 
Well, P1 is what I get during the initialization with sgrup.

In the meantime I managed to get it running by removing -it switch (two
successful iterations so far), so will see if it actually stays working.

Best regards
Pavel Ondračka

> __________________________
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> 
> Dear Wien2k mailing list,
> 
> I have a problem with crash in parallel lapw1. It crash with SECLIT -
> Error in Cholesky output in stderr. Looking at tail of corresponding
> case.output1_2 I see:
> 
> Time for los      (hamilt, cpu/wall) :          0.8         5.6
> Time for alm         (hns) :          4.2
> Time for vector      (hns) :         14.8
> Time for vector2     (hns) :         14.0
> Time for VxV         (hns) :        211.3
> Wall Time for VxV    (hns) :          2.8
>  reading Afacts          -1  0.000000000000000E+000
> :seclit:  estimate of singular value, factor:   0.6527E+00  0.1000E-14
> :seclit:  min(sproj(ne+1:2ne))   0.3110E-02
>  WARNING: INFO (Cholesky) =          679
> 
> I found some suggestions for Cholesky errors here:
> http://www.mail-archive.com/wien%
> 40zeus.theochem.tuwien.ac.at/msg02400.html
> however I'm quite sure my struct is OK, RKmax is default 7 (which
> should
> be reasonable for compound with Si Ti and O) and neither can I spot
> any
> problems in my in1 file.
> 
> This happens in second scf cycle. I'm using a LDA potential and
> everything was initialized to the default in init_lapw (except for
> energy seperation between core/valence which was set to -10.2 because
> some Si core electrons were leaking out of MT sphere, and reduced
> number
> of k-points).
> 
> I'm attaching my struct and in1 files. Any ideas?
> 
> Best regards
> Pavel Ondračka
> 
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