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

[Oleg Rubel]

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
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