[Pw_forum] Praseodymium Pseudopotential(s)

w2agz w2agz at pacbell.net
Fri Aug 27 01:06:26 CEST 2010

Thanks, Derek,


I'll download your Abinit PPs and let you know the results.  It will be a while, though.


I also hope Paolo will "wave his wand" as well!


Regards, -Paul

From: Derek Stewart 
Sent: Wednesday, August 25, 2010 7:06 PM
To: PWSCF Forum 
Subject: Re: [Pw_forum] Praseodymium Pseudopotential(s)

Hi Paul,

I know of two Abinit pseudopotentials for Pr (one Troullier-Martins and another Hartwigsen-Godecker-Hutter one).  I have included them in the database of pseudopotentials I am constructing at Cornell.  You can find them here:


With a little bit of luck, you may be able to convert them to Quantum Espresso or at least gain some insight into how to construct your own.  Please note that I have not tried any calculations with these pseudopotentials, so I can't attest to their accuracy.  Paolo may be able to use his magic to construct something much better.

If you end up testing them out, please let me know the results so I can include that info in the database.  If you convert them to other formats, I would be interested in those files as well.

Best of luck!


Derek Stewart, Ph. D.
Senior Research Associate
** New Webpage **
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856 

On 8/25/2010 5:31 PM, w2agz wrote: 
  Ciao Tutti (especially Paolo, Mateo etc.),


  OK, I've been away for a while, busy with energy issues and trying to understand why Alex Mueller may have been on the right track wrt to explaining why high temperature superconductivity manifests in the copper oxide perovskites.  PW_FORUM is not the right place to "advertize" one's publications, but I owe much to the QE community and its creators and contributors.  Contact me if you're interested in further info.


  The reason for this posting is as follows:

  (1)    I'd like to investigate via QE-DFT the "properties" of several Pr, alkaline earth-oxide perovskites, and thus need to have an appropiate Pr pseudopotential, one that would be compatible with the PP library of QE.

  (2)    Browsing the QE, Vanderbilt, Opium, Haber and Martins sites (US-PS, NC-PS), I could find "none" that were pregenerated.

  (3)    Therefore, I may be "on my own," and would appreciate advice:

  a.       Is the community aware of any suitable Pr PPs I could obtain and use?

  b.      If not, I'd appreciate advice on how to generate my own, using either the "famous" ld1.x,  or a suitable equivalent

  c.   Does anyone know about or use the "Octopus" site (http://www.tddft.org/programs/octopus)

  (4)    Pr is a particular pernicious element ([Xe] 4f3-6s2) .  Simply put, it can be either 3+ or 4+.or somewhere in between - the 4f states are known to hybidize extensively.  Studies I did at IBM on the Pr-1237 system indicated its ground quantum state may be in some sort of "heavy fermion" configuration.  Think about it.  Why is not Pr-1237 superconducting.or even metallic, even though its crystal structure is nearly identical to Y-1237?  That's the most unsolved mystery of 20th century condensed matter physics.next to why the copper oxide perovskites are superconducting at all.


  Finally, I remind all of the wisdom of David Vanderbilt's remark, something to the effect, "Pseudopotential generation is a black art."


  Paolo, can you work your magic?


  Ciao, -Paul

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