[Wien] MAE

[Peter Blaha]

  The "orb" step produces a file case.vorbup/dn, but this file is used
only when you specify -orb/-orbc   for runsp.



Am 20.04.2011 20:02, schrieb Ирина Шихман:
> Dear Dr.Blaha and WIEN2K users,
>
> May be, I have to specify my actions step by step.
>
> 1) After init.calc. I made case.inorb file with external field
>
> 3 2 0
> BROYD 0.3
> 2 1 2
> 3 1 2
> 9.
> 0. 0. 1.
>
>
> 2) Then I ran single program called "orb"
>
> 3) After that, I ran SCF calculations
>
> I think, that result of this calculations is in the SCF files. So I
> analysed SCF-files and I saw that total Energy almost the same as one
> in my previous calculations without external field.
>
> I'll be very pleased if anyone would tell me, what was wrong in my actions.
>
> Best regards,
> Irina
> _______________________________________________
> 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.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------