[Pw_forum] Documentation for fd_ef.x

[Robert Wexler]

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
https://github.com/maxhutch/quantum-espresso/blob/master/PHonon/FD/fd_ef.f90,
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!

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