[Pw_forum] DOS at specific K points in Brillouin Zone
giovanni.cantele at spin.cnr.it
Mon May 2 09:59:34 CEST 2016
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)
> On 01 May 2016, at 10:33, Kanak Datta <kanakeee08 at gmail.com> 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
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> Pw_forum at pwscf.org
Giovanni Cantele, PhD
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.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
Web page: http://people.na.infn.it/~cantele
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