[Pw_forum] LDA+U & Phonons

[Paul M. Grant]

Dear Andrea,

Thanks for your quick response.  Any idea when a version might be available
on the O-sesame CVS repository?

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com
 
 


-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Andrea Floris
Sent: Monday, March 02, 2009 2:07 PM
To: PWSCF_forum
Subject: Re: [Pw_forum] LDA+U & Phonons


Dear Paul,
the LDA+U + phonons has been implemented, in a version not yet 
publicly available. Simmetries and parallelization are still not there, 
but the implementation 
was extensively tested, and tests on calculated phonon dispersions against 
the experiments are currently being performed, on several materials. 
After, I hope-guess that the LDA+U in the linear response will be 
available,
cheers,

Andrea

---------------
  Dr. Andrea Floris
  Institut fuer Theoretische Physik
  Freie Universitaet Berlin
  Arnimallee 14
  D-14195 Berlin
  Germany
  Tel +49-30-838-53029
  Fax +49-30-838-55258
  e-mail: andrea.floris at fu-berlin.de
To All in QE-Land:

Is there available, or under development, or planned, anywhere out there a
version of phonon.f90 and its supporting routines that accommodates the
output of an LDA+U scf calculation?

Cheers, -Paul

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com <http://www.w2agz.com/>


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