[Wien] berrypi missing -c case (in automatic)

[Laurence Marks]

You are right, I missed that.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On Mar 11, 2016 18:31, "Oleg Rubel" <orubel at lakeheadu.ca> wrote:

> The necessity for the ‘-c’ option is not obvious. Would you please give a
> hint?
>
> BerryPI executes ‘x lapw1’ and then ‘x w2w’. I both cases, ‘x’ script is
> used that identifies complex calculation. There is no need to be more
> specific and call for ‘x lapw1 -c’ or ‘x w2w -c’ (please correct me, if I
> am wrong). Do you have a case where the complex calculation is not properly
> identified? I can take a look into that.
>
> Also, I think that there is no need to run BerryPI for a system with
> inversion symmetry explicitly present in the structure file. All electronic
> phases will be zero. Sometimes, centrosymmetric structure is a reference
> structure, whereas a perturbed structure lacks the inversion symmetry. In
> this case, I would recommend to run both calculations using identical low
> symmetry settings.
>
> Oleg
>
> > On Mar 11, 2016, at 4:04 PM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
> >
> > berrypi seems to need a "-c" option for the complex case, presumably can
> be hacked around.
> >
> > Similarly needed for the call of w2w that it makes (I think).
> >
> > --
> > 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 ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> > Partner of the CFW 100% program for gender equity,
> www.cfw.org/100-percent
> > Co-Editor, Acta Cryst A
>
>
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