Dear Dhilshada V N (please sign always your posts with your scientific affiliation, too)
Ferromagnetic and antiferromagnetic coupling is related to (at least) two spin centers, e.g., two different metal ions. I suppose you want to simulate high-spin and low-spin states of a single Fe atom instead. If this is the case you should constrain the total magnetization of the system using the variable tot_magnetization (look into the pw.x manual for further information) to a suitable value for Fe in the ferrocene complex.
HTH Giuseppe Quoting "DHILSHADA V.N." <vndhilshada...@gmail.com>:
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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