Hi Ari, Thanks! Manu
On Thu, Jan 9, 2014 at 4:52 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>wrote: > > Dear Manu, > > It depends on what you want to show: In molecular systems one could > align the energy relative to the vacuum level, with some care also in 1D- > and 2D-systems as well, but in fully 3D bulk systems the absolute value of > the energy is arbitrary and one thus better align with the Fermi energy. > > Please note that in systems with a large gap the value of the Fermi > energy directly provided by 'pw.x' is not necessarily at mid-gap like it > should be. Then it is better to check it by taking the average of the > maximum of the valence and minimum of the conduction band. > > Hopefully this helps something. > > Greetings, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > > On Thu, 9 Jan 2014, Manu Hegde wrote: > > Hello All, >> >> I have a question regarding the Fermi energy. While plotting the DOS or >> PDOS, do I need to subtract the energy with Fermi energy (to align the Ef >> to zero)? i.e., E-Ef >> along X-axis? >> >> Regards, >> Manu >> >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140109/c479521f/attachment.html
