[Wien] ask a question about Rotation Matrix and proper LM

[Kong Shi]

Dear Peter Blaha:
     Thank you for your reply. I use the non-default Rotation Matrix in order to induce the orbital ordering phenomena. In my structure there are two Pr atoms, one is at the center, the other is at the corner. I want to make them different to each other by the different orbital ordering. So the Pr atoms have different Rotation Matrix. Would you please tell how to do it in some point group. Thank you!



Beat Regards



shi kong

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