<div dir="ltr"><div>Hello,</div><div>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).</div><div>Regarding the second issue, the version 6.0.0 of libxc still has not been released, it is their develop branch, so there are no guarantees of compatibility with QE.</div><div>I suggest you use v5.1.7. If you still find issues let me know.</div><div>Cheers,</div><div>Fabrizio<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Dec 20, 2021 at 6:36 AM Christoph Wolf <wolf.christoph@qns.science> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi all,<div><br></div><div>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</div><div><br></div><div>input_dft='rvv10-scan'</div><div> Error in routine tau_xc (5):<br></div><div> This case is not implemented<br></div><div><br></div><div>Ok, this has been reported before and can be circumvented by using:</div><div><br></div><div>input_dft='MGGA_X_SCAN MGGA_C_SCAN' <br></div><div><br></div><div>Program PWSCF v.6.8 starts on 20Dec2021 at 14:34:22</div><div>... <br></div><div> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation= MGGA_X_SCAN MGGA_C_SCAN<br> ( 0 0 0 0 0 263 267)<br></div><div>...<br></div><div> Estimated max dynamical RAM per process > 3.08 GB<br></div><div> Using LIBXC version = 6 0 0<br><b>pw.x: func_info.c:71: xc_func_info_get_ext_params_default_value: Assertion `number >=0 && number < info->ext_params.n' failed.</b><br></div><div><br></div><div><br></div><div>A similar error has been reported for 6.7 here: <a href="https://gitlab.com/QEF/q-e/-/issues/398" target="_blank">https://gitlab.com/QEF/q-e/-/issues/398</a></div><div><br></div><div>But was apparently fixed by switching to 6.8.</div><div><br></div><div>Anyone else facing this problem?</div><div><br></div><div>Best,</div><div>Chris </div><div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr">Group Leader "Theory of Quantum Systems at Surfaces"<br>IBS Center for Quantum Nanoscience<br>Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div></div></div>
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