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" <oru...@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-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
