Dear user (please properly sign your posts with name and affiliation, we appreciate it!)
If you want to calculate the relative energies of a ferromagnetic/antiferromagnetic ordering of two point defects in a host matrix, then you must explicitly insert the two points defects in your supercell, and you must also have some idea of the reciprocal positions of such defects in the structure.
HTH Giuseppe Quoting "DHILSHADA V.N." <[email protected]>:
Hai all My system contains graphene doped with one Nitrogen atom. I want to calculate the ferromagnetic and antiferromagnetic energy of this system. As per my knowledge ferro magnetic state energy calculated by taking parameters nspin= 2 starting magnetisation= value between -1 and +1 The system contains only one Nitrogen.How to calculate antiferromagnetic state energy? Could you please help me to solve this problem?
GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
