[Wien] lapw1 crash with SECLIT - Error in Cholesky

[Laurence Marks]

Why are you using P1? You have made everything much slower and less
efficient.

Beyond this it is hard to guess.

___________________________
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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