Dear All, Thank you very much for answering my query. I have been trying to reproduce the TDOS for a reported half metallic system, as well, and the Fermi level in this case is lying in a region with non-zero DOS for both the spins, even though the DOS looks the same as reported in published data. Here the relative positioning of the Fermi level with the bands did change the nature of the studied structure. Where am I going wrong? If someone please elaborates this to me, I will be thankful.
Regards, Sunetra Das. On 2 February 2018 at 11:23, Nick Papior <nickpap...@gmail.com> wrote: > A Fermi level is *only* well defined for metallic systems where there are > no band-gabs. When determining the Fermi level for gabbed materials it may > be arbitrarily chosen in the gabbed region. > > Often one chooses the fermi level to lie *exactly* in the middle of the > gab. However you have to manually shift the energies in the band-structure. > > Note that the important thing is that the number of electrons at the Fermi > level corresponds to the valence charge. With this in mind it should be > clear why the fermi level cannot be uniquely determined for gabbed > materials. > > 2018-02-01 9:12 GMT+01:00 Sunetra Das <sunetra.das...@gmail.com>: > >> Dear all Siesta users, >> >> I am trying to calculate and reproduce the band structure for a certain >> 2D system. The band structure of the system has already been calculated >> using a different software and published. Even though the band structure >> remains the same when calculated using Siesta, the bands are forming at >> lower energy values with respect to the Fermi level. >> How to correct this mismatch and get the bands at their correct energies? >> In my calculation the Fermi level lies near the conduction band whereas in >> the already published data the Fermi level lies very close to the valence >> band. Is there any way to correct for this discrepancy? >> The calculations have been performaned in GGA-PBE exchange correlation >> functional as was done in published data. >> Any suggestion is humbly appreciated. >> >> Thankfully, >> Sunetra Das. >> > > > > -- > Kind regards Nick >
