Re: [Wien] Reg: BerryPI calculation

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

Re: [Wien] Born effective charge in GaN

Hello Shahrbano, I was able to compute the Effective charge of GaN using the structure files provided by Dr. Rubel. This is how it looks, Z=(1.76267778062-1.7075251678616241)/0.02 Z=2.7576306379187954 My computed effective charge seems to almost the same as computed by Dr. Rubel. I think you

Re: [Wien] berryphase

Hello Shahrbano, If check the refereed post you find the following about the compatibility issue of WIEN2k v12 or later with WIEN2WANNIER v0.96 or older We came across a minor compatibility issue between WIEN2WANNIER and a newer version

Re: [Wien] berryphase

Hello Shahrbano, I also agree with Dr. Rubel that this fraction of discrepancy that you are getting is probably due to the fact we made this tutorial on Wien2k version 11.0. Regarding the forces for optimizing the structure, I always try to optimize my structure to a much lower value (0.2

Re: [Wien] berryPI

Jamil Ahmed PhD Student Department of Material Science and Engineering McMaster University 1280 Main Street West Hamilton, Ontario, Canada L8S 4L7 On Tue, Sep 8, 2015 at 3:07 PM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > To address your questions... > > > I4/mcm is centrosy

Re: [Wien] berryPI

s Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Sheikh Jamil > Ah