Nickel cell optimization

[Matt W]

>
> My question about UKS and smearing still stands though... 
>
> Without UKS and smearing you'll get a spin averaged structure, no spin 
polarization obviously. Normally the magnetic effects are actually rather 
small, so you'll get say energy/volumes that are quite reasonable. 

There will be lower energy solutions that are (anti)-ferromagnetic, spin 
waves etc depending on the material. In general, you won't find these 
unless you can construct a good initial guess - by setting a guess based on 
spin polarized atomic calculations for instance (BS keyword in KIND). The 
exception is the fully ferromagnetic, which you can just set the 
multiplicity appropriately.

As you kept the UKS, probably the main change was reducing the ALPHA value 
(~amount of new solution mixed into the new trial density) to 0.1.

HTH

Matt
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141010/7503664b/attachment.htm>