[QE-users] Problem with DFPT using SCAN

[Nupur Mehra]

Hi all,
I'm trying to perform a DFPT calculation using the SCAN functional. I tried
to do it using the QE version 6.4.1 first but I ran into the issue about
the phonon code with meta-GGA functionals not being available. I was
suggested to use another version of QE (5.1.1) to do this calculation.
I installed QE (5.1.1) with the libxc (3.0.0). When I run a plane wave scf
calculation with SCAN, I get an error saying "SCAN: unrecognized dft". It
seems like there is some issue with linking libxc with QE. For linking
libxc with QE, I updated the make.sys.in in the install directory by doing
DFLAGS+=-D__LIBXC, LD_LIBS+=-L/path_to_libxc_lib/ -lxcf90 -lxc and
IFLAGS+=-I/path_to_libxc_include/ and then configured it. I had also tried
updating LD_LIBS+= /path_to_libxc_lib/libxc.a and then configuring as per a
previous post, but I still got the same error. I have included the
configure log file and make.sys file with the email for more information.

I would really appreciate some help with this issue.

Thank you in advance.

Best regards,

*Nupur Mehra*
PhD Student | Yue Group
Robert Frederick Smith School of Chemical and Biomolecular Engineering
Cornell University
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