[Wien] secler4 error

[Laurence Marks]

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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-- 
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
http://www.numis.northwestern.edu