If you want to use the so-called “conventional” unit cell, you are free to do it, as long as you specify both the cell parameters and the atomic positions correctly. QE uses all atoms and the primitive unit cell. You are advised to always use XCrySDen to check your input data! 3.1 DOES QE USE PRIMITIVE OR CONVENTIONAL UNIT CELL? ALL ATOM OR SYMMETRY-INEQUIVALENT ONES? Unlike most other visualizers, XCrySDen is periodicity-aware: you can easily visualize periodically repeated cells. XCrySDen can directly visualize the structure from both PWscf input data: xcrysden -pwi "input-data-file"Īnd from PWscf output as well: xcrysden -pwo "output-file". Before reporting a problem with strange crashes or strange results, please have a look at your structure with XCrySDen (or another visualization software). 3.8 What are the atomic positions/k-points for graphene?Ī large percentage of the problems reported to the mailing list are caused by incorrect input data.3.7 How do I force a given occupancy on a given atom?.3.6 Where can I find Monkhorst-Pack grids of k-points?.3.5 Where can I find the Brillouin Zone/high-symmetry points/irreps for XYZ?.3.3 My crystal has a 4_H_2131c structure, how does this translate to QE input data?.3.2 Where can I find the crystal structure/atomic positions of XYZ?.3.1 Does QE use primitive or conventional unit cells? All atom or symmetry-inequivalent ones?.
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