[Wien] FORTRAN STOP SECLR4 - Error

[Peter Blaha]

It means, that your case.struct file is not ok.

Do you have the correct number of symmetry operations in this file ?
After a monoclinic distortion by "hand", you must also set the number of symmetry operation
to zero ("generate"). Otherwise, init_lapw is not able to generate a correct structure.

Am 19.11.2010 20:40, schrieb ahmed amine:
> Dear all,
> i'm trying to calculate the elastic constant of an hexagonal structure
>
> every thing is good
> but when i do a monoclinic distortion i found an error
>
> FORTRAN STOP LAPW0 END
> FORTRAN STOP SECLR4 - Error
> how to fix this error
>
> Thank you in advanced
>
>
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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