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-ma...@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
