[Wien] lapw2 error.

[Peter Blaha]

I don't know if -almd and -band works properly together. Never tried.

In any case, check your lapw2.def and case.in2(c) file. The "-band" option
should change TETRA to ROOT and ALSO set QTL (instead of TOT or FOR) in case.in2.

If the "Fermi-method is still TETRA, it stops since it finds out that
you bandstructure-kmesh is of course incompatible with TETRA.


Am 12.11.2012 08:08, schrieb Song, Young Joon:
> Dear All.
>
> Hello. I use the WIEN2k-version 11.1 and the implemented Wien2TRIQS.
>
> Test material is 'SrVO3' and LDA calculation is converged.
>
> But, I got error message when I run 'x lapw2 -almd -band' like below.
>
>   Error in LAPW2
>   'FERMI' - number of k-points inconsistent when reading kgen
>   'FERMI' - check IN1 and KGEN files!
>
>
> Please, give me a advice. Thank you.	
>
>
> _______________________________________________
> 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: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------