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

2016-11-10 Thread sikander Azam
Resp. Sir. I hope so. Regards Sikander On 10 Nov 2016 13:49, "Abderrahmane Reggad" wrote: > 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:

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

2016-11-10 Thread Abderrahmane Reggad
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

2016-11-09 Thread sikander Azam
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

2016-11-09 Thread Abderrahmane Reggad
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