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:[email protected]] 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/> _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
