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.


> On Mar 11, 2016, at 4:04 PM, Laurence Marks <> 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
> ; Corrosion in 4D:
> Partner of the CFW 100% program for gender equity,
> Co-Editor, Acta Cryst A

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