[Wien] Mg-inst-file

He/she may like to study a possible AF coupling between the 2p holes of two N? What a nonsense! You probably want to dope with Mn, not Mg Mg will never be magnetic. zhchwsd schrieb: Dear, I want to calculate antiferromagnetic coupling in two Mg-doped GaN. I don't know how to design

[Wien] LDA+U

Is your case.dmatup file void ? Did you run a complex calculation which needs case.indmc file? regards -- H. Wu Dear Wien-users, I wanted to know if it is possible to apply U in two orbitals of the same atom (for example d and f orbitals of the same atom). From the user guide and mailing