[Pw_forum] Details of partial density of states calculation

Holzwarth, Natalie natalie at wfu.edu
Mon May 6 01:36:47 CEST 2013


This is a very basic question which I am not too proud to ask (although
perhaps I should be).    It has to do with how the projected density of
states is coded for the PAW case in projwfc.f90 pgm.   From reading the
fortran code, I came up with the explanation attached to this email.
Since I am not interested in the l-decomposition of the partial density of
states, all of the ldos(E) terms were summed for each site.  It is not
clear whether there may be some sophisticated scaling factors involved so I
wanted to check with the forum.     Or perhaps there is a description in
the literature or on your webpage that answers this question.  Thanks in
advance for your attention.     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
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