I would argue that you did NOT find a difference between two calculations of the same thing. You only told the program to stop early.

If you want to distiguish between states with a difference in energy smaller than the default 0.001 Ry, then you have to converge (with regard to ALL numeric parameters like RKmax, Emax, k-mesh ...) to a smaller energy. The same holds if you want to see if two solutions are the same: you can only tell if and that they are the same up to the precision you set as convergence criteria. Smaller energy differences are not significant - YOU told the program that they are not!


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 03.01.2017 11:26, schrieb Abderrahmane Reggad:
Thank you Mr delamora for your reply

You have got

a 0.003Ry/Cr difference between Cr ferromagnetic and antiferromagnetic
structures

But my problem is that I have found a difference between 2 equivalent
calculations
for the same structure: non magnetic

Best regards

--

Mr:
A.Reggad                                          

Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret

Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie


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