Re: [Wien] How to use mBJ method to determine the magnetic ground state

Dear Azam Do you think that the adding of SO coupling will reduce the value of the found gap (1.3 ev ) to the exeperimental value of 0.1 eV. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien

Re: [Wien] How to use mBJ method to determine the magnetic ground state

Dear Sir, Please use the PBE+U+SOC, hopefully, you will get the band gap close to experiment. Regards Azam On Wed, Nov 9, 2016 at 8:20 AM, Abderrahmane Reggad wrote: > Dear Wien Users > > I have used the PBE+U method (with U=4.5 eV) to determine the magnetic > ground

[Wien] How to use mBJ method to determine the magnetic ground state

Dear Wien Users I have used the PBE+U method (with U=4.5 eV) to determine the magnetic ground structure which is AFM1 for 3d compound. I have succeded to get this magnetic ground state but the problem is that I have got a gap bigger than the expermimental one (0.1 and 1.3 eV). Now, I want to