[Wien] Different convergences in Non-SP and SP methods

[delamora]

Here you have a 0.0001Ry difference

I get a 0.003Ry/Cr difference between Cr ferromagnetic and antiferromagnetic, so my impression is that the difference that you are getting is not very relevant

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Abderrahmane Reggad <jazairdz at gmail.com>
Enviado: jueves, 29 de diciembre de 2016 05:10:23 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] Different convergences in Non-SP and SP methods

Dear wien users

I have done the same calculation with 2 different and equivalent methods and they gave me different results as it's shown in the joined picture.

1- Non Spin Polarized calculation GGA using the command run_lapw
2- Spin Polarized calculation GGA using the command runsp_c_lapw

This difference in results becomes an origin of problem when wanting to determine the magnetic ground state

 Best regards

--
Mr: A.Reggad
Laboratoire de G?nie Physique
Universit? Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie


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