[Wien] SECLR4 error in large supercells / high number of k points

[Kurt Lejaeghere]

The total number of electrons is large too, such that the  
multiplication factor remains equal to 1.00000.

:NEC01: NUCLEAR AND ELECTRONIC CHARGE   1328.00000  1327.99964     1.00000

I will try tailoring the linearization energies, as you suggest.  
Hopefully this will yield better results.

Thank you

Citeren "Laurence Marks" <L-marks at northwestern.edu>:

> :NEC 1e-3 away is LARGE, not small. How big is the second term (which
> is a multiplying scalar) -- it should be at most different from one in
> the last digit. However, this may not be the issue.
>
> I would suggest tailoring your linearization energies a bit. There is
> a unexplained (to me anyway) "ghost force" that can occur sometimes,
> and there might be a resonance condition (a little like what was
> described in the emails you referenced earlier) which has not been
> found as yet. It may be that if you change the linearization energies
> a bit you will move away from the condition that is giving you the
> problem to a "good" region.