In general the sum of the PDOS does not equal the total DOS. In general
the DOS is approximates
DOS(E)= \sum_nk \delta(E-E_{nk}) while PDOS^a= \sum_nk
\delta(E-E_{nk}) f^a_{nk}, where f_^a_{nk} denotes a weighting factor.
In general these weight factors do not sum to one. They come
calculating the overlap of the Bloch wave \Psi_{nk} with atomic centered
functions stored in the atomic dataset (UPF) file. More details are
available if interested. That's my 2 cents worth. Sincerely,
Natalie Holzwarth
N. A. W. Holzwarth email:
[email protected]
Department of Physics web:
http://www.wfu.edu/~natalie
Wake Forest University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA office: Rm. 300 Olin
Physical Lab
On Wed, Aug 10, 2016 at 4:42 AM, reza vatan <[email protected]> wrote:
> Dear all,
>
> I have calculated the Projected Density of State (PDOS) and Density of
> States (DOS) for a system containing Si atoms using projwfc.x and dos.x,
> respectively, implemented in QE program. I'm wondering if I add the PDOS of
> all atoms in the system, should I get the same DOS that I'm getting from
> dos.x calculations?
>
> Many thanks in advances.
>
> Best,
> Reza Vatan Meidanshahi,
> Electrical Engineering Department,
> Arizona State University.
>
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