[Pw_forum] Details of partial density of states calculation

[Holzwarth, Natalie]

Dear Lorenzo,

        Thanks for your answer.   I can understand that projwfc may not
know about PAW, but  the code apparently calls calbec which seems to
calculate the radial integral about an atom <beta|psi> where presumably
beta is obtained from the pseudopotential file???    Perhaps this internal
code notation is not consistent with the UPF file?   On the other hand, if
the notation is consistent, then  the beta term in the UPF file  is the
projector for PAW  (I think -- or at least that is true for ATOMPAW).
This is the reason for my assumption that <p^a_i|\psi> is calculated to
determine the partial density of states.   I am trying to write a paper
with some pdos plots and wanted explain what the code does.    It seems
like my suggestion to provide another option for the code would be a bit of
work so perhaps can wait.  In any case, it is always good to know what has
been calculated....      Thanks in advance for any further
suggestions/discussion.    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


On Mon, May 13, 2013 at 5:14 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On 05/08/2013 06:43 PM, Holzwarth, Natalie wrote:
>
> > 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.
> >
> Dear Natalie,
> if I remember correctly, the PDOS code is not PAW-aware, i.e. it
> projects on pseudo atomic wavefunctions that it can find in the
> pseudpotential, completely ignoring the PAW projectors and stuff. It
> should depends on the dataset only if the reference configuration is
> changed, but it is true that nobody probably checked it properly.
>
> On the other hand, there is a code that reconstructs the PAW charge
> (it's pawplot.f90 in the PP/src directory), I do not know if it has
> anything in common with what you did. I'll have a look at it if you
> wish, if it improves prowfc it is of course welcome.
>
> bests
>
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone:+33 (0)1 44275 084 / skype: paulatz
> www:  http://www-int.impmc.upmc.fr/~paulatto/
> mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5
>
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