[Pw_forum] Clarification on idir and awin in average.f90
Dae Kwang Jun
jdaekwang at gmail.com
Thu May 19 07:36:01 CEST 2016
Dear Giovanni Cantele,
Thank you once again. Also, there seems to be a typo in the example for
workfunctions in PP/examples. The example states that the workfunction
calculation is for Al100. However, its idir is set to 3. I think it should
be Al001 instead. Lastly, I will check the units and put them here later.
Dae Kwang Jun
On Wed, May 18, 2016 at 4:54 PM, Dae Kwang Jun <jdaekwang at gmail.com> wrote:
> Dear all,
> I would like to make sure whether I am using these parameters correctly. I
> know that idir is the fixed index which defines the planes of the planar
> average. I also know that awin is the size of the window for macroscopic
> However, I do not quite understand what is meant by these two statements.
> In the tetragonal lattice, it appears that idir=3 takes the average of
> planes that are perpendicular to the vector that has length = a. And that
> idir = 1 takes the average of planes that are perpendicular to the vector
> that has length = c. Is this correct? And does it follow the same logic in
> other lattices? Lastly, does awin refer to the area of the plane? Or does
> it refer to the thickness of the plane?
> Thank you in advance,
> Dae Kwang Jun
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users