Hi Carlos, I am finishing up a Kubo Greenwood post-processing code for QE using PAWs. So, it you can wait a few days, we can supply the code and you can use it and help us testing it as well.
Thanks, Lazaro Lazaro Calderin =========== Quantum Theory Project Department of Physics University of Florida On Tue, Nov 1, 2016 at 3:22 PM, Taylor, Decarlos E CIV USARMY RDECOM ARL (US) <[email protected]> wrote: > Hi, > > I'm trying (first attempt) to compute some electrical conductivities of a > few materials and have found a few codes that work with Quantum Espresso > (BoltzTrap for example). I would also like to implement the Kubo-Greenwood > expression, using the bands and momentum matrix elements provided by > Quantum > Espresso. However, when I use bands.x (and the keyword "lp=.true." to > compute the momentum elements) only the matrix elements between the > conduction and valence bands are provided as output (e.g. <valence | p | > conduction >). The <valence|p|valence> elements are not computed. Are > these terms not required for the KG formula for electrical conductivity or > is there a way to get Quantum Espresso to compute them? I've looked at the > write_p_avg.f90 subroutine in the /PP/src directory, where these elements > are computed, and "could" change the loop indices to include all orbitals > instead of just the valence/conduction bands as currently written. But I'm > sure that would require adjustments to other parts of the code so I'm > hesitant to try that. > > > Thanks for any input, > Carlos > > > DeCarlos E. Taylor, PhD > Research Chemist - Multiscale Modeling > Aberdeen Proving Ground, MD 21005-5069 > Phone: 410-306-0853 > Fax: 410-306-1909 > [email protected] > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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