A small correction, in the two input_dft options I mentioned before it is
better to put 'vv10', not 'rvv10', since the correct name for that single
nonlocal term in qe is the former, even if it should work anyway.
Cheers,
Fabrizio
On Tue, Dec 21, 2021 at 12:10 PM Fabrizio Ferrari <
Dear Christoph,
I am having some hard times in reproducing your errors. A few things:
- I get the segmentation fault with Libxc-6.0.0 (libxc-master), never with
v5.1.7. By the way, since v6.0.0 is actually the develop branch, it changes
from day to day (or week to week), so, if the library you
Dear Fabrizio,
Thank you for your reply and help. I tried to compile QE 6.8 with libxc
5.1.7 but this leads to a core dump during execution with
'rvv10-scan'/'MGGA_X_SCAN MGGA_C_SCAN'
Program PWSCF v.6.8 starts on 21Dec2021 at 13:49: 8
...
Max number of k-points (npk) = 4
Hello,
the first issue can be circumvented as you said, however in the new
imminent release there will be only one allowed notation for Libxc
functionals based on the indices and that should eliminate at the root all
these kinds of issues (explanations in the user_guide).
Regarding the second
Hi all,
I am having a strange problem when using the rvv10-scan on QE6.8 compiled
with libxc-6.0.0. The calculation works without problem on QE 6.6 compiled
with the same libxc but in QE 6.8 I get the following error when using
input_dft='rvv10-scan'
Error in routine tau_xc (5):
This
