On Wed, 2019-06-19 at 16:25 +0200, Peter Blaha wrote:
> This is certainly interesting.
>
> For a molecule an alternative is to remove one electron and then use
> E-tot(N) - E_tot(N-1) as binding energy. However, in this case due
> to
> the charged cells, I'd expect quite some dependency on the
Hi,
I can not test with intel 2019, but it works with intel 2018.
Are you sure that the path LIBXCROOT in the Makefile (in SRC_lapw0)
is the one leading to the libxc compiled with the same compiler.
Also check that LIBXC_LIBDNAME is set properly (lib64, that should
exist in the libxc directory).
Dear mailing list
I have been trying to upgrade from wien2k 17.1 to 19.1. Before I had gfortran
5.4 and libxc 4.1.1 and wien2k 17.1 ran fine in linux mint 18.1. So I upgraded
to gfortran-9 and to libxc-4.3.4. I also installed intel compiler parallel
studio 2019, and downloaded wien2k 19.1
3 matches
Mail list logo
