[CP2K-user] [CP2K:17816] How to set MAGNETIZATION correctly to make the SCF calculation of NdFeO3 crystal converge

[Sun Yiwei]

Hi all, I want to calculate the PDOS of NdFeO3 using cp2k. The magnetic 
structure of NdFeO3 crystal at 290K is shown below. The magnetic order of 
each layer of Fe atoms in the unit cell has two directions and is 
orthogonal, and the adjacent layers are opposite. The overall magnetic 
order is FM, and the magnetic moment is 0.1. I divided Fe into 4 categories 
in the inp file, and took MAGNETIZATION as +3, -3, +3, -3 according to the 
corresponding directions. Is this setting reasonable for a system in which 
the directions of the internal magnetic structures are orthogonal? The 
running results show that SCF still fails to converge. How should the 
relevant parameters be adjusted? It saddens me that SCF doesn't converge 
after various attempts. I've been struggling with this for a long time. 
Since no one around is good at using cp2k, I am looking forward to your 
valuable guidance and advice. thank you all![image: NdFeO3.png]

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