On 05/14/2013 10:26 PM, Holzwarth, Natalie wrote:
> Dear Stefano and Lorenzo,
>Thanks for your emails. There are actually 2 threads to my
> email. The first is to understand what is coded now and the second
> is to add something in addition to the code if it is desired.On
> the
Dear Stefano and Lorenzo,
Thanks for your emails. There are actually 2 threads to my
email. The first is to understand what is coded now and the second is to
add something in addition to the code if it is desired.On the first
point, you say the projection is onto the reference atom
Dear Natalie, Dear Lorenzo
the code projwfc calculate the projection of the crystal
wavefunctions on the reference atomic wavefunctions of each atom in
the cell (after these have bee orthogonalized). as such it strongly
depends on which atomic wavefunctions are included in the reference
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
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 where presumably
beta is obtained from the pseudopotential file???Perhaps this internal
code n
(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.
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
