[Pw_forum] Documentation for fd_ef.x

Robert Wexler rwexler at sas.upenn.edu
Sun Feb 25 19:58:51 CET 2018

Dear QE community,

I want to calculate the phonons at Gamma and dielectric tensor for a
molecular solid. Because the system is molecular, I need to use dispersion
corrections, preferably TS, to get the correct structure and force
constants. Since ph.x, to the best of my knowledge, cannot handle vdW
corrections, I am trying to use the frozen phonon codes (fd.x and fd_ifc.x)
found in QE version 5.1. Fortunately, there is a helpful example for Si
in espresso-5.1/PHonon/FD/example/Si_example. Unfortunately, however, there
are no instructions as to how to calculate the dielectric tensor and other
properties using fd_ef.x. The source code, which can be found at
is somewhat helpful but thus far I have been unable to successfully run a
calculation using fd_ef.x. Can someone please describe the input structure
for this code, how to run it, what files need to be present in the pwd,
etc. Thanks!

Robert B. Wexler
PhD Candidate in Chemistry
University of Pennsylvania, 2018
rwexler at sas.upenn.edu
(215) 801-8741
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