[Pw_forum] Details of partial density of states calculation

[Lorenzo Paulatto]

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
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