[Wien] Magnetism of dilute alloys

[Stefaan Cottenier]

> When the RMT is set to be smaller and keep the value of RMT*KMAX the 
> same, there will be more plane waves in Wien. On the other hand, VASP is 
> package using a plan wave basis, so I think the results of the two 
> package will be almost the same when the RMT set to be smaller.

Good attempt, but not really true. VASP has plane waves *and* a 
pseudopotential. Therefore, with a reasonable number of plane waves you 
get a good description. If, however, you would set RMT to zero in wien, 
you have an all-electron calculation (no pseudopotential) with a plane 
wave basis. That would require zillions of basis functions -- impossible 
in practice.

> And I did the calculations of the same system FeZn35 with spin and no 
> spin. The result shows that the total energy of no-spin is 
> -128273.80637250 Ry and that of spin is -128273.83372717 Ry. The former 
> is smaller, about 0.03 Ry.

Fine -- this suggests that you should be able to find the magnetic 
solutions with VASP as well.

Stefaan