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]
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