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

[Laurence Marks]

Inlined, but I am asking you questions so you think (Sokratic method). When
you answer them, you probably have answered your own questions.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Dec 27, 2022, 09:50 Hülya Gürçay <hulya.gurcay.8 at gmail.com> wrote:

>   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?
>

What is the logic of this. Why such a small -ec?

>
> My second question; In scf calculations should I choose both -ec and -cc?
>

What is the purpose of each. Why is it relevant to set both? Is it
required, or just safer.

>
> My third question; Should I use the same -ec -cc values in the
> optimization and scf calculations?
>

What would be the logic of using different values? Does it make sense?

>
> Thanks in advance
>
> Best regards,
> Hülya Gürçay
>
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