A follow up question:
I used two different systems with the same point group symmetry. I used
the same density of the Monkhorst Pack grid of 8x8x6. But the resultant
number of reduced k vectors when using nosym=.false. and noinv=.false.
are different?
As mentioned in the previous post, I am
Hi,
A follow up question:
I used two different systems with the same point group symmetry. I used the
same density of the Monkhorst Pack grid of 8x8x6. But the resultant number
of reduced k vectors when using nosym=.false. and noinv=.false. are
different?
As mentioned in the previous post, I am
Thank you sir, I was able to figure it out.
Thank you for all the help.
Thanks
Ankit Sharma
University at Buffalo
On Thu, Mar 21, 2019, 08:04 Ankit Sharma wrote:
> Hi,
> I am sorry for the sloppiness.
> I generated a list of k points setting nosym and noinv to TRUE in scf
> calculation for a
Now I apply the symmetry operation of the point group manually to the
list of k points with no symmetry and try to match the output with that
of the symmetry reduced k point list generated above.
Did you check if some of the vectors you get are equivalent to each
other minus a vector of the
Hi,
I am sorry for the sloppiness.
I generated a list of k points setting nosym and noinv to TRUE in scf
calculation for a system with 2/m point group symmetry. I also generated
the k point list with full symmetry consideration by setting the above two
flags to FALSE. Apart from identity, there
