099 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
> Ahmed [sahm...@lakeheadu.ca]
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 wrote:
> To address your questions...
>
> > I4/mcm is centrosymmetric. I studied the tutorial re
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 mRy/boh
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 W
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 y
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
