[QE-users] Fair distribution of k-mesh grid points in triclinic systems
Arvin Kakekhani
arvink at sas.upenn.edu
Thu Jul 11 21:13:02 CEST 2019
Dear QE community,
Usually for orthorhombic crystal structures in order to have a fair sampling we weight the k-mesh density in each a, b and c direction with the inverse of the length of the cell in that direction, a direction twice long generally needs half k-mesh grid points.
Now my question is what should one do for systems that are significantly triclinic. For example this:
CELL_PARAMETERS (angstrom)
16.651839677 2.491547706 -2.073450444
2.443005780 16.525077990 1.297196607
-0.788930778 0.422305589 4.624004634
How should one decide on what ratio of grid points one should have in k-space for such a system? Will the fact that the system is triclinic complicates the k-mesh convergence? Also does shifting the k-grid help convergence for such systems?
Thanks,
Arvin Kakekhani
University of Pennsylvania
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