[Pw_forum] tetrahedra occupations

[Thomas Brumme]

Dear ProjectWay95

Please provide an affiliation...

The error is quite clear. Force calculation with the tetrahedron method 
is not recommended.

Don't know exactly but if the tetrahedron method of Blöchl is used, 
forces can be wrong by
a few percent - that's why the error.

Thomas


On 03/08/2017 09:23 PM, project way wrote:
> Dear QE Developers and users
>
> Is there any limitations for changing occupations from smearing to 
> tetrahedra?
>
> when i do it the following error occurs :
>
>     Error in routine iosys (1):
>      force calculation with tetrahedra not recommanded: use smearing
>
>
> regards
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: Thomas.Brumme at mpsd.mpg.de

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170309/966babd6/attachment.html>