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-boun...@zeus.theochem.tuwien.ac.at> en nombre de Abderrahmane Reggad <jazai...@gmail.com> Enviado: jueves, 29 de diciembre de 2016 05:10:23 a. m. Para: wien@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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