Dear José,
the current version of qe (develop branch in GitLab) allows you to use
libxc functionals for LDA, GGA and mGGA. No kinetic functionals at the
moment.
To use libxc functionals you must enforce them from input (use 'input_dft'
in ) and write their names in the input string. The order is
Dear Paolo,
El 03/03/2019 a las 8:52, Paolo Giannozzi escribió:
With libxc only a few functionals - those "(with libxc)" and a few
others - currently work.
Paolo
What does "(with libxc)" mean here? I cannot find this expression in
parentheses in any of the QE documents.
In any case, and
With libxc only a few functionals - those "(with libxc)" and a few others -
currently work.
Paolo
On Sat, Mar 2, 2019 at 9:15 PM Michal Krompiec
wrote:
> Hello, I compiled QE 6.4rc using Intel 2018 (with MPI and MKL), with and
> without external libxc (built with the same compilers, using
Hello, I compiled QE 6.4rc using Intel 2018 (with MPI and MKL), with and
without external libxc (built with the same compilers, using either
xconfigure recipe or the supplied configure).
Without libxc, the tests pass without any problems, but with libxc, at
least some pw_atom tests fail, for
