[Wien] Ca2CrOsO6

[Shalika R. Bhandari]

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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