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[abinit-forum] PAW and prtdos


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  • From: Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>
  • To: forum@abinit.org
  • Subject: [abinit-forum] PAW and prtdos
  • Date: Fri, 18 Sep 2009 16:32:55 +0000 (GMT)
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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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