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 trying to manually reduce the k point grid into the irreducible set of k points using the symmetry Operations that is printed in the output of the scf calculation? Can some suggest me what is it that I am doing wrong?
Thank You, Ankit Sharma On Thu, Mar 21, 2019, 13:04 Ankit Sharma <[email protected]> wrote: > 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 <[email protected]> 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 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 are 3 more symmetry Operations >> with inversion, 180° rotation and inv. 180° rotation. >> >> 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. >> >> The number of points obtained don't match. I get more points than that >> generated by QE with full symmetry consideration. Am I conceptually wrong? >> >> Thanks >> Ankit Sharma >> University at Buffalo >> >> >> >> On Wed, Mar 20, 2019, 22:53 Ankit Sharma <[email protected]> wrote: >> >>> Hi, >>> This question might be trivial; I have a set of k points spanning the >>> full BZ and I want to reduce it to the IBZ. So for that, I used the point >>> group symmetry Operations to reduce the k points. But I am not able to >>> match the reduced number of k points that I calculate to the output from QE. >>> Any help would be appreciated. >>> >>> Thank You, >>> Ankit Sharma >>> University at Buffalo >>> >>
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