[Wien] SECLIT error

[jadhikari@clarku.edu]

Prof. Laurence Marks,

I am always grateful for your answers and suggestions.
Now I understand that I should start with adjusting the scaling of the
plane waves relative to the CLM's.

Thank you very much.

Sincerely,
Subin
Clark University

> I am sorry, but I think the suggestions that were made are not fully
> correct. While this problem can be due to a divergent calculation,
> this is certainly not the only source.
>
> 1) If they are due to a large :DIS and/or :PLA and the calculation
> diverging I strongly suggest that you update to the latest version
> since this problem has been largely solved. If for some reason you
> have to use an old version, check :PLA and the angle and search the
> mail list for information about how to adjust the scaling of the plane
> waves relative to the CLM's.
>
> 2) If this is not the issue, look to see if the iteration is giving
> QTL-B warnings. You may need to use -in1new if you were not before.
> Note: I recommend that you never use -in1new straight from dstart as
> this can lead to instabilities. (I think the latest version has this
> trapped.)
>
> 3) Consider changing the number of k-points slightly or adjusting the
> linearization energies; please read the documentation carefully.
>
> 4) Check in case.output1_X for the lines which start with "LO
> COEFFICIENT:". If you have two terms for a given L and C=0 for both
> the lo and normal LAPW term have become linearly dependent. This has
> been fixed in the latest version; with earlier versions you need to
> change the linearization energies by hand.
>
> On 9/6/07, jadhikari at clarku.edu <jadhikari at clarku.edu> wrote:
>> Dear S. Jalali,
>>
>> Thank you very much for the suggestions. I would consider changing
>> mixing
>> parameter first.
>>
>> Have a nice time.
>>
>> Subin
>>
>>
>> > This may be taken as an indication to a diverged calculation. You
>> would
>> > first make sure whether or not there is a big jump in your calculated
>> > charge distance  between two immediate iterations, i.e. :DIS:
>> > grep :DIS *scf
>> >
>> > If you detect a large fluctuation in the :DIS after some iterations,
>> you
>> > may correspond it to your selected mixing parameters and/or your
>> performed
>> > linearization energies.
>> > Maybe in this case you can solve the problem by reducing the mixing
>> > parameter in the case.inm file and/or increasing the number of
>> iterations
>> > N in -in1new N (if you use this flag at all).
>> >
>> > Your,
>> > S. Jalali.
>> >
>> > jadhikari at clarku.edu wrote: Dear WIEN users,,
>> >
>> > In the 27th cycle, LAPW1 step, the calculation crashed with this
>> error-
>> >
>> > SECLIT- Error in Cholesky
>> >
>> > I would be grateful for any suggestion for treating this error.
>> >
>> > Thanking you.
>> > Subin
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>> >
>> >
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>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> EMM2007 http://ns.crys.ras.ru/EMMM07/
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