[Pw_forum] DOS at specific K points in Brillouin Zone

[Giovanni Cantele]

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 <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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-- 

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.cantele at 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