<div dir="ltr"><div>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.</div><div><br></div><div>Cheers,</div><div>Fabrizio<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 21, 2021 at 12:10 PM Fabrizio Ferrari <<a href="mailto:ferrariruffino.fz@gmail.com">ferrariruffino.fz@gmail.com</a>> 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"><div>Dear Christoph,</div><div>I am having some hard times in reproducing your errors. A few things:</div><div><br></div><div>- 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 are using has not been downloaded today, it may behave differently from the current one on gitlab. However, the error might be due to a change in the external parameters indexes with respect to v5.1.7. If so, you can try by commenting out the lines 1278,1280,1281,1282 in file XClib/dft_mod.f90 and by recompiling QE, but no guarantees.<br></div><div><br></div><div>- With libxc-5.1.7 I get no errors with ifort. The rvv10-scan has the issue you mentioned, but the two alternatives work to me:</div><div> 1) input_dft='mgga_x_scan mgga_c_scan rvv10'</div><div> 2) input_dft='xc-000i-000i-000i-000i-263L-267L-rvv10'</div><div> If you have followed the compilation instructions in the user_guide of qe I don't think the problem is related to compilation.</div><div><br></div><div>-in the new QE release wich will be available in a few days, the rvv10-scan option works as well, but among the two above input_dft alternatives only the second will be allowed.</div><div><br></div><div>I hope this helps,</div><div>Fabrizio<br></div></div><div dir="ltr"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Dec 21, 2021 at 5:53 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">Dear Fabrizio,<div><br></div><div>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'</div><div> </div><div> Program PWSCF v.6.8 starts on 21Dec2021 at 13:49: 8 </div><div> ...</div><div> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 4<br> <b>Segmentation fault (core dumped)</b><br></div><div><br></div><div>In a separate folder I compiled using the same procedure with libxc 6.0.0 and the core dump does not happen (but it crashes with the error in my initial message).</div><div><br></div><div> Estimated max dynamical RAM per process > 3.08 GB<br> 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>In both cases I compiled libxc and QE with the new intel OneAPI (ifort version 2021.5.0) and the "manual procedure" (by modifying the make.inc, the --with-libxc --with-libxc-root etc does not detect 5.1.7 but it does detect 6.0.0).</div><div><br></div><div>Compiling libxc with intel and running the tests does not throw me any error, so I wonder if I am doing something wrong when compiling QE... Maybe some sneaky compiler option I have to consider?</div><div><br></div><div>I did also try the <b>TPSS</b> meta-GGA and that works without any problem (but I haven't checked if the output is meaningful, at least it did not crash), so it could be a problem specific to the rvv10-scan...</div><div><br></div><div>Best,</div><div>Chris <br>-- <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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