[Wien] Mini NEWT and/or PORT - what precision can one expect?

[Stefaan Cottenier]

Hi Torsten,

I would be happy with 2 digits only. In experimental samples, lots of strain
relaxation mechanisms are at work, they will never be so extremely perfect
as your slab. That makes the third digit irrelevant, I think.

> I thought this would be straight-forward by changing to "NEWT 0.1" or
> "PORT 0.1" in case.inM. However, in NEWT I end up with the
> "stp.le.tolx", although there is plenty of space between the MT's, and
> in PORT I run into the "curvature condition failed".

Probably too obvious, but did you check whether your forces are absolutely
converged within 0.1 mRy/au? (wrt basis set and k-mesh) Otherwise you get
'random' values (at that accuracy level), and any minimizer will find no
conclusion which can possibly lead to error messages somehow.

Stefaan