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[<Marc.TORRENT@cea.fr>]

Hello,

You can use prtdos=3, exactly like TM pseudopotentials.
By default, the spheres used to project the density have a radius equal to 
the PAW radius; but you can change it (ratsph).

Concerning the pawprtdos variable, it has the following meaning (I think it's 
documented):

0: nothing different between PAW and TM pseudopotentials.
1: details are printed in the DOS file, in particular the repartition of the 
DOS between the plane waves and the PAW augmentation regions.
2: the DOS is computed by a (good) approximation (using only the PAW 
all-electron representation of the wave function. Advantage: this is much 
faster than the complete calculation. Restriction: your PAW basis has to be 
complete and the density has to be contained inside the PAW augmentation 
regions (but note that these 2 conditions are also required for PAW+U 
calculations).

Last comment: pawprtdos can only be activated with prtdos=3.

Marc Torrent


-------- Message d'origine--------
De: Anurag Chaudhry [mailto:anuragchaudhry@yahoo.co.uk]
Date: ven. 18/09/2009 18:32
À: forum@abinit.org
Objet : [abinit-forum] PAW and prtdos
 
Hello All,

This is a very basic question.  

I have ABINIT for sometime but would like to do some PAW calculations now.  I 
have relaxed atomic coordinates for the system (Y2O3 doped with Ce) from VASP 
GGA+U calculations.  I would like to run a PAW calculation with ABINIT to 
check if the DOS is similar to the VASP results to begin with as of now.

Earlier while using TM pseudopotentials I have used prtdos 3 to get projected 
DOS for systems of interest however I see an input variable pawprtdos (=0, 1, 
2) which is not familiar to me.  To get a projected DOS do I have to use 
pawprtdos or I can still use prtdos=3 ?

any sample input file would be really useful.

thanks,
Anurag

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