Maybe a look to your output files might be helpful. If you do so, you discover that, for example, there are eigenvalues like k =-1.0000 0.5000 0.0000 ( 1856 PWs) bands (ev):
-21.6634 -3.3025 -3.3025 -2.3663 16.2882 16.2882 18.5338 20.1608 So, if the lowest band is around -21 eV and you fix the limit to -20, the DOS calculation will never catch that state. As a general rule, if you need the whole DOS and not the DOS in a given interval, just get rid of the Emin and Emax parameters in the dos.x input, and dos.x will make all the job for you!!!!!! Alternatively, it is always a good practice to look at all the output files, to understand what is going on. Giovanni > On 01 Dec 2015, at 16:35, evan <ewa...@126.com> wrote: > > Hi, Paolo > > I increased the energy range from -20 to 25 eV for integrating the DOS, but > the result does not change, it is still 6 electrons below Fermi energy in my > system. > > For LDA calculation, with occupations = 'tetrahedra' defined in the nscf > mode, the integerated DOS is also 6 electrons. I do not know what is wrong > in my calculations. > > Regards. > > Evan > > > > > > > > At 2015-12-01 22:27:02, "Paolo Giannozzi" <p.gianno...@gmail.com> wrote: > > > On Tue, Dec 1, 2015 at 2:43 PM, evan <ewa...@126.com> wrote: > [...] I calculated the dos of bulk LiF, but the results seem to be strange > to me, as the integrated dos to Fermi energy (shifted to 0 eV, see > attachments) is 6 electrons, actually there 8 electrons in the primitive unit > cell of LiF. Can you tell me why? > > > because your energy window for DOS calculation does not include the low-lying > s states of F? > > Paolo > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cant...@spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
