[Pw_forum] The relation between total PDOS and DOS

[Holzwarth, Natalie]

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:
natalie at wfu.edu
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 <rezavatan64 at gmail.com> 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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