[Pw_forum] big atomic forces

[Jess Kondor]

 Hi Ding,

  According the DOS it is a small-gap semiconductor. By the way, I used
tetrahedron method only for 'scf' calculation using relaxed geometry
obtained with 'm-v' smearing method.

I found below on web. Hope it is useful.
> For the calculation of the / total energy/ in bulk materials we
> recommend the tetrahedron method with Blöchl corrections. This method
> also gives a good account for the electronic density of states (DOS).
> The only drawback is that the methods is not variational with respect to
> the partial occupancies. Therefore the calculated forces are wrong by 5
> to 10 % in metals.
>
>
Yes, I am aware of that. That's why I didn't use 'tetrahedra' for geometry
relaxation.


cheers,

=====================================
 Jess Kondor

 PICYT, Av. Venustiano Carranza 2425-A,
  San Luis Potosí 78210, México
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