[Wien] Lapw1.error!

[EB Lombardi]

Hello

This error often occurs if symmetry is not OK.

Which version of Wien2k are you using? In some old versions large
negative forces -XXX were truncated to large positive forces XXX,
leading to symmetry change during geometry optimization, which caused
errors similar to what you have experienced.

You should check your .struct file (or history of .struct_X files if you
are doing geometry optimization), output of symmetry, sgroup, etc.

Also search the mailing-list for 'SECLR4'

Regards

Enrico

DW Liu wrote:
> Dear everyone:
> When i compute a supercell with 64 atoms, i encounter such a problem-
> lapw1.error:
> Cholesky INFO=7178
> 'SECLR4'-POTRF(Scalapack/LAPACK) failed.
> Please help me!
> yours
> DW Liu
>
>
>
>
>
>
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-- 
Dr. E.B. Lombardi
Physics Department
University of South Africa
P.O. Box 392
0003 UNISA
South Africa
Tel: +27 (0)12 429-8654 / 8027
Fax: +27 (0)12 429-3643
e-mail: lombaeb at science.unisa.ac.za