[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
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
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.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] FORTRAN STOP SECLR4 - Error

[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 
-- next part --
An HTML attachment was scrubbed...
URL: