[Wien] afm calcualtions

Peter Blaha, Many thanks for your answer to my question. the attachement is the Structure of Sn14Cu2O32, and the supergroup is identical as the structure file. can you point to me where my error is? --- Are you sure, the compound is

[Wien] afm calcualtions

If the supergroup is the same, you cannot use runafm. Your structure has 2 Cu atoms on different crystallographic sites. The moments on these two sites can be parallel (ferromagnetism) or antiparallel (this is what you call AFM, but in general it is more like ferrimagnetic, because there is NO

[Wien] afm calcualtions

Dear Peter, may I suggest that by default, the inst file that is created has not magnetic moment for the atoms. I know it takes time to change the generation of the inst file but it can be convenient. If you are not familiar with SP calculations and just define the magnetic moment on metal atoms,