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

Abderrahmane Reggad Thu, 29 Dec 2016 03:10:57 -0800

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 Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie

Answers are at the following link:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15246.html