Re: [Wien] mbj probem gap

2013-09-13 Thread Michael Sluydts
] mbj probem gap Hello Amine, Have you taken a closer look at the band structure of the GGA and mBJ results? If you get the gap out of the scf files, depending on your k-mesh sometimes you can miss some data. For instance if you use a k-mesh that does not include the gamma point and there is a

Re: [Wien] mbj probem gap

2013-09-13 Thread Amine Slassi
Hi, I have found this problem just with doping in mBj ( for pure not problem), I look at analys scf. Cordially De : Michael Sluydts À : A Mailing list for WIEN2k users Envoyé le : Vendredi 13 septembre 2013 9h32 Objet : Re: [Wien] mbj probem gap

Re: [Wien] mbj probem gap

2013-09-13 Thread Michael Sluydts
Hello Amine, Have you taken a closer look at the band structure of the GGA and mBJ results? If you get the gap out of the scf files, depending on your k-mesh sometimes you can miss some data. For instance if you use a k-mesh that does not include the gamma point and there is a sharp cross

[Wien] mbj probem gap

2013-09-13 Thread Amine Slassi
Hi, I tried using mbj , I have running the calculation of  materials  pure  ( supercell 2*2*2) I found that the gap is  Eg = 3 eV, and as I made doping of this materails  the gap   is  become  Eg = -99.99 eV ( metalic) , (note that with only GGA I don't found this problem.  just with MBJ) Cor