Sir I am Dhilshada V N , I am doing research in NIT Calicut. I am studying the ferrocene system.I am using Quantum Espresso for calculations. I want to calculate the ferromagnetic and antiferromagnetic state energy of the system. It is possible to find the antiferromagnetic and ferromagnetic coupling properties between two Fe atoms by considering a supercell. But I need to calculate the FM and AFM state energies within one Fe atom. Could you please help me sir?
Thanking you Dhilshada V N
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