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
[email protected]
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: [email protected]
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
