[Wien] Question about TiC / -ec and -cc

[Hülya Gürçay]

Dear Peter Blaha and Laurence Marks,

Thank you both for your help and guidance.

Best regards,
Hülya Gürçay

Peter Blaha <peter.blaha at tuwien.ac.at>, 27 Ara 2022 Sal, 17:38 tarihinde
şunu yazdı:

> Just one additional note:
> The convergence criteria depend a bit on two things:
>
> 1) What accuracy you like. Eg. or a magnetic moment with 3 digits after
> the comma, a very good -cc is necessary. Just for a DOS neither -ec nor
> -cc need to be particular small.
>
> 2) What systems you calculate. Small systems with light elements and
> maybe insulating can be converged VERy well and in order to find a
> minimum of a soft material -ec 0.000001 might be necessary. On the other
> hand, a hard material and in particular heavier elements and larger
> (metallic) unit cells, -ec 0.0001 could be the limit which is reachable
> (and necessary). Similar arguments hold for -cc ....
>
> Am 27.12.2022 um 10:49 schrieb Hülya Gürçay:
> >    Dear Wien2k users  ,
> >
> > I'm a beginner at WIEN2k, a graduate student in physics.
> >
> > I watched Peter Blaha's TiC sample video. In the video, energy
> > convergence is selected in scf calculations and its value is 0.0001 ,
> > charge convergence is selected in the user manual and its value is
> 0.0001 .
> >
> > My first question; Should I write runsp_lapw *-cc 0.0001 -ec 0.00001* in
> > optimize.job file?
> >
> > My second question; In scf calculations should I choose both -ec and -cc?
> >
> > My third question; Should I use the same -ec -cc values in the
> > optimization and scf calculations?
> >
> > Thanks in advance
> >
> > Best regards,
> > Hülya Gürçay
> >
> >
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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