[Wien] Error during SCF

[Peter Blaha]

Did it happen in the first cycle of scf ?

Most likely your struct file is not ok. You may have atoms
at identical positions,...., very bad RMT values,...


Lukasz Plucinski schrieb:
> This has happened during SCF run of large Fe/MgO slab:
> 
> % more STDOUT
> 
> FORTRAN STOP LAPW0 END
> FORTRN STOP SECLR4 - Error
> 
>  > stop error
> 
> 
> Could you advise where might be the problem ?
> 
> Lukasz
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> Wien at zeus.theochem.tuwien.ac.at
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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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