Thank you for the response ,sir. Actually I am doing with LDA and GGA on Ca2CrOsO6 compounds and facing the spin disorder problem . when I provide different magnetic configuration like uuuu,uddu,udud ,uudd to run scf cycle ,after some itiration its spin changes automatically and gives same minimum energy after convergence . So it being difficult to find the most stable state . Why this happens? LDA+U Or fsm is recommended ? Should I do for all configuration to find most stable state ?
Shalika PhD scholar Tribhuvan university
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