[Wien] lapw1 crash with SECLIT - Error in Cholesky

[Laurence Marks]

I am not sure what exactly you are trying to do. It looks like you have
some approximation to a Si doped amorphous TiO2 structure. The BVS looks
reasonable, so this may have come from some other code.

One thing odd is the RMT for Si of 1.44 which may very well lead to
problems. This is actually close to what setrmt is giving. I think there
may be a bug here in setrmt, Peter can say more. The small Si RMT is why
you are losing core electrons.

One thing you can do is (after at least one pass) do "x RMTCheck". This
will show the magnitude of the discontinuity at the RMT. I have seen that
the discontinuities of different types of atoms should be roughly the same,
and I suspect that in your case they are not.

Without running your case myself, I would want to use

cp case.struct Hold.struct
setrmt case -a Ti:1.7,Si:1.6,O:1.4 ; cp *set* *.struct

case is the name and the initial cp is because sometimes setrmt can be
slightly buggy and get confused about decimal points.

This initialized for me without warning with -ecut -7.2 and only the Si 2p
as semicore not the 2s as well.

N.B., you may want to increase nband at the bottom of case.in1c to
something like 480 or 512, increase emin to 2.5, only use one k-point and
for LDA with these RMTs I suspect that a RKMAX of 6 is fine.


On Thu, Oct 9, 2014 at 7:01 AM, Pavel Ondracka <pavel.ondracka at email.cz>
wrote:

> 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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>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 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
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