[Wien] l'approximation MBJ
SVP j'aimerai bien savoir comment faire pour utiliser l'approximation MBJ sous le code wien2k ___ 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] l'approximation MBJ
Hello, It's best to send questions in english to get more replies (since many won't speak french). You can find all the steps for running an mBJ calculation in the manual starting at page 54 (paragraph 4.5.9). It will however refer to the program init_mbj_lapw which, as far as I'm aware, doesn't exist. It however details the exact steps that this program would execute and you can just follow the steps exactly as shown in that paragraph. If you have any more detailed questions you can always let us know. Kind regards, Michael Sluydts Op 11/08/2013 13:09, Sameh noui schreef: SVP j'aimerai bien savoir comment faire pour utiliser l'approximation MBJ sous le code wien2k ___ 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] l'approximation MBJ
Michael, init_mbj_lapw exists as a new script in Wien2k 13.1, so it was not in previous versions. On 8/11/2013 4:42 AM, Michael Sluydts wrote: Hello, It's best to send questions in english to get more replies (since many won't speak french). You can find all the steps for running an mBJ calculation in the manual starting at page 54 (paragraph 4.5.9). It will however refer to the program init_mbj_lapw which, as far as I'm aware, doesn't exist. It however details the exact steps that this program would execute and you can just follow the steps exactly as shown in that paragraph. If you have any more detailed questions you can always let us know. Kind regards, Michael Sluydts Op 11/08/2013 13:09, Sameh noui schreef: SVP j'aimerai bien savoir comment faire pour utiliser l'approximation MBJ sous le code wien2k ___ 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] Ru Valance Bnd width.
Dear wien users, Can any one help me. I am working on the Ru/RuO2 surface problem. > i am able to converge the scf for ru bulk by increasing the energy span > in ru.klist. i also increased the the value of RMT*RMAX=9.5 and Gmax =20. > The problem is remains there that the valance band width so small. > I think one has to do APW+LO calculation. > could you pl. help me to well out from the problem! >thanks in advance. > kumar, > > sudhir ___ 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
