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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
