[Wien] secler4 error

[E B Lombardi]

Hello
See also the link for a previous response of the same problem.
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-March/006858.html
or search the Wien2k mailing list archive for the error message.

Regards
Enrico

Laurence Marks wrote:
> Seclr4 error is oftent due to the Cholesky factorization failing, i.e.
> the matrix not being positive definite (google the terms if you don't
> understand them). I am currently trying to trace the exact reason for
> this, and I think it is due to both the 'B' and 'C' coefficients of
> the APW+lo terms being very small (< 1E-5). Can you please check for
> this in the case.output1_X files (X=whatever) and let me know. The
> temporary cure is to change slightly the energy in your case.in1 file.
> I've only seen this myself with S states, but it might occur in other
> cases.
>
> On 12/30/06, roohalah farghadan <farghadan1 at yahoo.com> wrote:
>   
>> dear user
>> I have a question about secler4 error
>> please help me
>> what can i solve this error that appear when running
>> turely yours
>>
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-- 
Dr E B Lombardi
Physics Department
University of South Africa
P.O. Box 392
UNISA 0003
Pretoria
South Africa

Tel: +27 (0)12 429 8654 / 8027
Fax: +27 (0)12 429 3643
E-mail: lombaeb at science.unisa.ac.za