Dear Users of Wien2K I am trying to use BerryPI to calculate the polarization of the LuScFeO3 structure, considering spin polarization (AFM) and LDA+U, the lattice is hexagonal (P31m) with 14 atoms per unit cell (I already got convergence in energy and charge in scf).
My problem is the number of K-points when I do execute the following command: berrypi k4:4:2 -o -s -p (or 5:5:3). It always switch the number of k points to 10x10x10, and calculation takes many hours. I am using Wine2K_19.1, on AMD Ryzen 32 cores station. What mistake am I doing in executing the command and how can I force the K-points to be reduced to a less number? Best regards Ali Baghi zadeh Postdoc researcher ScopeM, ETH, Zurich
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