[QE-users] How to use SCAN functional

[Fabrizio Ferrari]

Dear Valentina,
in order to use SCAN functionals you need to link libxc during the
compilation, since they are not present in the qe internal library of xc
functionals.
To do this you have to add the libxc flags in the make.inc file in the main
folder (it is generated after the configuration). Add them to DFLAGS,
IFLAGS and LD_LIBS as indicated by the comments and then compile.
If the input dft is SCAN, then the ordinary 'mgga_x_scan' and 'mgga_c_scan'
are used. However, there are several variants of SCAN in libxc. Here you
can find all of them:
https://tddft.org/programs/libxc/functionals/
To use any of them you must enforce them from input by putting their names
in the input variable 'input_dft'. Be careful that some of them may depend
on extra-parameters and, at present, their correct operation is not
guaranteed.
I will put some more detailed comments on how to insert external parameters
(and in general on the use of libxc in qe) in the user_guide soon.

Best regards,
Fabrizio





-----------------------------------------------------------------------------------------
From: Valentina Cantatore <valcan at chalmers.se>
Date: Fri, Jan 17, 2020 at 3:23 PM
Subject: [QE-users] How to use SCAN functional
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>


Dear Quantum Espresso people,



For some reasons I would like to start calculation using SCAN functional on
Hg Cuprates.

Can someone give me a hint on where to start, which libraries to use and,
mostly, if it is possible to run such calculations?



Thank you very much for your support.



Best regards,

Valentina Cantatore

Chalmers University of Technology, Göteborg, Sweden
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