[Wien] BerryPI

[Ali Baghi zadeh]

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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