Hello, the message simply means that the chosen functional depends on a number of parameters that can be 'manually' set by the user, otherwise their default value is kept. As far as I could see the external dependence on parameters in SCAN has been introduced in the last releases of libxc (v5.0.0 and 5.1.0). In the preceding versions they were fixed. Below the output of a XC-info program that will be available in the next release of QE and that provides infos on the libxc functionals (you can try it in the develop version) ---------------------------------------------------------------------------------- SCAN = mgga_x_scan (263) + mgga_c_scan (267)
Functional with ID: 263 The functional 'SCAN exchange of Sun, Ruzsinszky, and Perdew' is an Exchange functional, it belongs to the 'MGGA' family and is defined in the reference(s): [1] J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015) Number of external parameters: 4 c1 parameter Default value: 0.66700000000000004 c2 parameter Default value: 0.80000000000000004 d parameter Default value: 1.2400000000000000 k1 parameter Default value: 6.5000000000000002E-002 Functional with ID: 267 The functional 'SCAN correlation of Sun, Ruzsinszky, and Perdew' is a Correlation functional, it belongs to the 'MGGA' family and is defined in the reference(s): [1] J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015) Number of external parameters: 0 --------------------------------------------------------------------------------------- In the next release of QE there will be two routines that can be called anywhere in the code to set libxc parameters or to recover their default values (file dft_mod.f90 in XClib). If you need to act on the source code to change some libxc parameters you can have a look there in the develop branch of QE. Cheers, Fabrizio On Tue, Feb 9, 2021 at 9:28 PM Hien Vo <[email protected]> wrote: > Hello, > > > > I recently tried to perform scan calculations on qe6.6 compiled with > libxc-5.1 via including > > > > Input_dft=’scan’ > > > > In the input. I got the following warning: > > > > WARNING: one or more of the chosen libxc functionals depend > > on external parameters: their correct operation is not guaranteed. > > > > How do I fix this? The user manual for QE says that I might have to fix > the source code by entering in the parameters but I don’t know what they > are … > > > > Best, > > > > Hien Vo <https://galligroup.uchicago.edu/People/hvo.php> > > PhD Candidate > > Chemistry Department | The University of Chicago > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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