[Wien] lapw1 crash with SECLIT - Error in Cholesky

[Peter Blaha]

Yes, clearly the problem is in the iterative diagonalization. It can be 
that this is connected with the low lying Si 2s orbital.

Either run without  -it
or    try           -it -noHns
or    try to modify (?increase) Emax in the last line of case.in1 with -it



On 10/09/2014 02:01 PM, Pavel Ondracka 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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