[Pw_forum] Details of partial density of states calculation

[Holzwarth, Natalie]

(I tried to send this email a few days ago but since it did not appear in
the forum, I assume it got lost.   Apologies in advance if this is an
annoying duplication.)

This is a very basic question about the partial density of states
calculation using the projwfc.f90 program within the PAW mode.   In reading
the fortran code, it seems that the weighting factor that is calculated is
based on the atom-center projector functions |p^a_i> where a is the atomic
site and i represents the radial and spherical harmonic quantum numbers.
Is it correct that what is written to the pdos output files is the partial
densities with the weight factors |<p^a_i|\psi>|^2, organized by atom
number a and l_i?

What I wanted to estimate is the charge within the augmentation sphere of
each atom
for each state, but the sum of all of the |<p^a_i|\psi>|^2 coefficients is
not really that.  The code is somewhat complicated so perhaps there is some
rescaling ??   Or perhaps there is a different code to estimate those
charges?      Or perhaps there is some experience that the existing code is
good good enough for the qualitative analysis of most studies.

It slightly worries me that the pdos defined in this way is fairly
sensitive to the PAW dataset used.    I am having a debate with myself
about whether it might be good to append a piece of code I wrote long ago
to your code to calculate <p^a_i|\psi> and calculate a better estimate of
the charge inside the augmentation sphere. (Assuming it would be possible
to figure out the details of that code.)   I welcome your advice and
commentary.

                                     Thanks, Natalie
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
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