To compute the total dos you just perform an nscf pw.x calculation with an n1xn2nx3 grind in the Brillouin zone. To compute the DOS at specific k-points you can perform the nscf calculation at specific k-points in the BZ (e.g. re-diagonalize the Hamiltonian at just one k-point), followed by dos.x. Or, if the k-points you are interested in are included in a previous calculation, you can use projwfc.x with the variable kresolveddos set to true (see PP/Doc/INPUT_PROJWFC.txt)
Giovanni > On 01 May 2016, at 10:33, Kanak Datta <[email protected]> wrote: > > Dear researchers, > > In projected density of states calculation, how can I calculate DOS at > specific K point say, Gamma, M and other symmetry point in the Brillouin > zone? > > Thanks in advance. > > Sincerely yours > Kanak Datta > EEE, BUET > _______________________________________________ > Pw_forum mailing list > [email protected] > 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: [email protected] 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
