Dear Wien2k users and developers,
I want to calculate the Born effective charges by using the
BerryPI code which is in interface with the wien2k. I have successfully
installed and ran the examples. In order to calculate the Born effective
charges of particular atom in particular
You can create non equivalent atoms using the w2web interface. You have to
use the split options to divide the two equivalent positions of Atom 1
into two different atoms. And then label them as 1 and 2 which will make
sure that the symmetry operation doesn't realize that you have two
equivalent
2 matches
Mail list logo
