[Wien] SDW calculation ?

[Stefaan Cottenier]

>> Generate a default case.inst, which will have initially these occupations:
> 
> By the way, from general considerations I am afraid that this method with 
> supercell for pure Cr will give bad convergency; namely, no convergency at 
> all. One would possibly need to fix the position of the node of the wave, 
> somehow. Otherwise, the iteration cycle may jump between equal solutions.

We did that almost 10 years ago, and it did converge:

http://dx.doi.org/10.1088/0953-8984/14/12/314

That was with the old mixer, and very small mixing values, many 
computers and a lot of patience were required ;-)

Stefaan