The ABINIT Users Mailing List ( CLOSED )

[TORRENT Marc <marc.torrent@cea.fr>]

Dear Ganesh,


> In the description of 'prtdos' the last paragraph seems to suggest 
> that the DOS for PAW potentials may not be correct: (pasted below)
>
> "Note that (for the moment), in case of PAW, the prtdos=3 choice does 
> not give the "true" DOS. Only the pseudized part of the wave functions 
> is used (which is not norm-conserving). The "true" density should be 
> obtained from the "true" wave functions (adding a spherical part). 
> Results in PAW for prtdos=3 may be wrong. "
That's no more true in the last Abinit version !
prtdos=3 is now fully compatible with PAW.

> So does that mean that using the input file of Takeshi-san we won't 
> get the "true" DOS ? What does "Adding the spherical part" mean?
Paw uses a double basis to represent wave functions: a PW basis and a 
local (and located inside spheres) basis. Each each computed quantity is 
thus divided in 2 parts: a PW part and a "spherical" part...
but that's PAW basis...

Marc Torrent