[Wien] Large oscillations in total energy

[Laurence Marks]

I've posted it to the list several times. Peter added it to 17.1 as the
command "Check-mixing".

_____
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 Dec 7, 2017 5:50 AM, "Pavel Ondračka" <pavel.ondracka at email.cz> wrote:

> Laurence Marks píše v Čt 07. 12. 2017 v 05:25 -0600:
> > I suggest using the "Check" command, which shows more useful
> > information and post the output. Without that it is hard to guess.
> >
> Dear prof. Marks,
>
> I'm not sure if I follow. Are you referring to the check (check_lapw)
> script? In my understanding it checks for running Wien2k instances,
> which are none in my case. Did you mean maybe analyse_lapw or some
> other check script which is not part of the default Wien2k
> installation? I can extract some data from the scf file by hand, if you
> let me know what info would be helpful in this case.
>
> Best regards
> Pavel
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