[Wien] Possible bugs in Mixer

[Peter Blaha]

Clearly, :DIS seems to converge. So "mixer" cannot be the problem, since 
it produces a density which is identical to the new density in the next 
iteration (within 0.0000001).
In any case, on machine2 you still have a non-zero :dis, while on 
machine 1 it is zero to all digits. So scf quality is not EXACTLY the 
same (although for ALL practical purposes it is the same).

Sure, you should check the convergence of the total energy (and other 
quantities like  :FGL, :EFG   :VCOUL :FER ...) as well.

> Eigenenergies are
> 
>      57    0.555640059910   0.55363321799308D-03
>      58    0.555640061603   0.55363321799308D-03
>      59    0.740271026751   0.00000000000000D+00
>      60    0.740271028515   0.00000000000000D+00
>      61    0.748205005635   0.00000000000000D+00
>      62    0.748205006555   0.00000000000000D+00
> -------------------------------------------------------------------
>      57    0.555640058339   0.55363321799308D-03
>      58    0.555640061273   0.55363321799308D-03
>      59    0.740271025639   0.00000000000000D+00
>      60    0.740271027711   0.00000000000000D+00
>      61    0.748205004954   0.00000000000000D+00
>      62    0.748205005071   0.00000000000000D+00

I do not understand these numbers. What should they be ???

Check convergence of eigenvalues with :EIGxxxx


Momentum matrix elements: They are determined only up to a phase (same 
with the eigenvectors). So you cannot compare plain numbers between 2 
machines for these quantitites.

Regards
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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