Dear Vatankhah The answer depends also on the kind of system... 111 or 000 are two different ways of sampling the first Brillouin zone. 000 indicates that the Monkhorst-Pack mesh is centered on the Gamma point. On the contrary, the 111 mesh is shifted from Gamma in order to avoid its inclusion in the mesh, for a series of (good) reasons. In other words, you are using two different set of k-points, leading to different DOS plots, which should converge when the k-points mesh is rich enough. A partially converged mesh will affect metals in a different (stronger) way than insulators or intrinsic semiconductors.
In practice, you may want to use a (partially) converged 111 mesh to calculate the potential, to optimize the geometry... After this (scf) run you will run a nscf calculation on a richer, well converged 000 mesh to calculate your DOS. At least this is what I do... HTH Giuseppe On Monday 03 December 2012 11:44:07 zahra vatankhah wrote: > Dear Lorenzo, > Thanks for aswering, but the band structures and also the DOSs are > different in the two cases even if the Fermi energy is set to zero! > > with regards, > Vatankhah > On Mon, Dec 3, 2012 at 12:28 PM, Lorenzo Paulatto < > > lorenzo.paulatto at impmc.upmc.fr> wrote: > > On 3 December 2012 09:14, zahra vatankhah <vatankhah.z at gmail.com> wrote: > >> each option (111 or 000) gives different fermi energy, which one is the > >> correct fermi for the structure? > > > > Dear Zahra, > > the value Fermi only makes sense relative to the bands structure; if you > > set the Fermi energy as zero, than the band structure should be the same > > in the two case. > > > > bests > > > > > > -- > > Dr. Lorenzo Paulatto > > IdR @ IMPMC -- CNRS & Universit? Paris 6 > > phone: +33 (0)1 44275 084 / skype: paulatz > > www: http://www-int.impmc.upmc.fr/~paulatto/ > > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex > > 05 > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
