[CP2K-user] [CP2K:17805] SCF calculation of NdFeO3 crystal does not converge

[Sun Yiwei]

Hello everyone, I am using cp2k to do PDOS calculations for NdFeO3 crystal. 
Despite the setup of UKS+Smear+MAGNETIZATION, SCF was found not to 
converge. I have tried all the values of alpha between 0.01 and 0.6 in the 
&MIXING section, and found that it still fails to converge. I also tried to 
take a different MAGNETIZATION for Fe, but found that it did not work 
either. The magnetic moment of NdFeO3 shown on the Materials Project is 
1.000 μB, and the magnetic order is ferromagnetic FM. I take the 
MAGNETIZATION of Fe as 4, or divide Fe into two categories according to the 
environment, and take them as 3 and 4 respectively ( I have also taken 1 
and 2) and found that it still does not work. Now I don't know how to 
modify the parameters, please give me more guidance! thank you all.

[image: 1.png]

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