[Wien] lapw1 crash with SECLIT - Error in Cholesky

Thu Oct 9 15:12:36 CEST 2014

Addendum: I should not call it a "bug in setrmt". That code does an
amazingly good job of estimating good RMTs to use. However, there are times
when other RMTs can be better.

___________________________
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
On Oct 9, 2014 8:02 AM, "Laurence Marks" <L-marks at northwestern.edu> wrote:

> 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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