[Wien] Core frozen during scf

[Laurence Marks]

You would need to modify the run**_lapw scripts by hand. That is not hard
to do if you understand coding basics, but it is unlikely that anyone will
spring to help you without a good reason.

N.B., Calculations with a frozen core do not converge faster, so unless
there is some other reason it is hard to justify them as the program to
calculate the core states (lcore) is very fast.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Aug 9, 2020, 04:44 Shamim Sk <shamimsk20 at gmail.com> wrote:

> Dear Prof. P. Blaha & WIEN2k Community,
>
> During the self consistent field (scf) calculation, is it possible to keep
> the core energy fixed?
>
>
> Regards,
> Shamim Sk,
> Senior Research Fellow,
> IIT Mandi, INDIA
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