[Wien] Mg-inst-file

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 the inst-file of Mg, since Mg has two 3s electrons. I'll appreciated for

[Wien] Overlapping spheres error

Dear All, I am running a calculation for Bi2Se3 and got the overlapping sphere error. By default, the StructGen set all the RMT to 2.09, for both Bi and Se. The RMT of Bi resulted in leaking core electrons of ca. 0.023 and I got a warning message. I then increased the RMT for Bi to 2.3 to get

[Wien] Overlapping spheres error

Ignore the warning message, it is only a warning and relevant only for the initial dstart densities not the scf calculation. Use the 2.09 values. If you increase the Bi, you will have to reduce the Se. More important is the core density integrals which you can check (later) in case.outputm (also

[Wien] Mg in GaN

You may want to study Mg-doped GaN as this would be a p-type semiconductor but you certainly would not want to study antiferromagnetic coupling between Mg2+ ions as Prof. Blaha has pointed out. However if you were interested in Mg-doped GaN you would probably want a low level of dopant and