[Wien] mbj probem gap
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) Cordially ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] 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 sharp cross over at the gamma point. Either way the band structure should give a closer hint as to what is happening. Regards, Michael Sluydts Op 13/09/2013 10:19, Amine Slassi schreef: 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) Cordially ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] mbj probem gap
Hi, I have found this problem just with doping in mBj ( for pure not problem), I look at analys scf. Cordially De : Michael Sluydts michael.sluy...@ugent.be À : A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Envoyé le : Vendredi 13 septembre 2013 9h32 Objet : Re: [Wien] 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 sharp cross over at the gamma point. Either way the band structure should give a closer hint as to what is happening. Regards, Michael Sluydts Op 13/09/2013 10:19, Amine Slassi schreef: 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) Cordially ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] mbj probem gap
Hello, I would really start with plotting the band structures for both, so that you can see where the problem actually lies, as in what happens to the bands. The procedure is described in the manual. Regards, Michael Sluydts Op 13/09/2013 10:41, Amine Slassi schreef: Hi, I have found this problem just with doping in mBj ( for pure not problem), I look at analys scf. Cordially *De :* Michael Sluydts michael.sluy...@ugent.be *À :* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Envoyé le :* Vendredi 13 septembre 2013 9h32 *Objet :* Re: [Wien] 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 sharp cross over at the gamma point. Either way the band structure should give a closer hint as to what is happening. Regards, Michael Sluydts Op 13/09/2013 10:19, Amine Slassi schreef: 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) Cordially ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
