Dear Giovanni and StefanoThank you for useful suggestions, and I realized the cause of the problem and fixed it.
Regards Evan University of South China At 2015-12-01 23:52:02, "Giovanni Cantele" <giovanni.cant...@spin.cnr.it> wrote: >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
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