<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Thanks for the pointers! I finally made it work starting from a previously converged meta-GGA calculation, using EPS_SCHWARZ 1.0E-6, and EPS_PGF_ORB 1.0E-15 (wouldn't work for higher values of this parameter, complaining that the Kohn-Sham matrix is not 100% occupied). Here are the timings:</div><div dir="ltr"><br></div><div dir="ltr"><div dir="ltr">Step Update method Time Convergence Total energy Change</div><div dir="ltr"> ------------------------------------------------------------------------------</div><div dir="ltr"> 1 OT DIIS 0.15E+00 555.7 0.00082967 -2039.1909073186 -2.04E+03</div><div dir="ltr"> 2 OT DIIS 0.15E+00 354.5 0.00032946 -2039.4948432943 -3.04E-01</div><div dir="ltr"> 3 OT DIIS 0.15E+00 355.1 0.00015380 -2039.5448765937 -5.00E-02</div><div dir="ltr"> 4 OT DIIS 0.15E+00 354.9 0.00007709 -2039.5495586907 -4.68E-03</div><div dir="ltr"> 5 OT DIIS 0.15E+00 355.2 0.00002709 -2039.5501113855 -5.53E-04</div><div dir="ltr"> 6 OT DIIS 0.15E+00 355.2 0.00001723 -2039.5501685709 -5.72E-05</div><div dir="ltr"> 7 OT DIIS 0.15E+00 356.3 0.00000431 -2039.5502010572 -3.25E-05</div><div dir="ltr"> 8 OT DIIS 0.15E+00 354.9 0.00000239 -2039.5502031502 -2.09E-06</div><div dir="ltr"> 9 OT DIIS 0.15E+00 354.8 0.00000112 -2039.5502038116 -6.61E-07</div><div dir="ltr"> 10 OT DIIS 0.15E+00 355.0 0.00000048 -2039.5502039566 -1.45E-07</div><div dir="ltr"><br></div><div dir="ltr"> *** SCF run converged in 10 steps ***</div></div><div dir="ltr"><br></div><div dir="ltr"><div>Btw, I also had to play a little bit with the MEMORY parameter because for values above ~2000 the simulation was crashing (e.g. WARNING: New heap segment map at 0x1004be00000 failed: Cannot allocate memory). I contacted my system administrator and mentioned that it may be an issue of compiling cp2k using craype-hugepages. I'm not sure this is an issue many people will have, but I wanted to document it.</div><div><br></div><div>Thanks!</div><div>Luis</div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 6, 2019 at 1:54 AM Matt W <<a href="mailto:mattwa...@gmail.com" target="_blank">mattwa...@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">I'd suggest starting from a converged GGA calculation. If you screen on that initial density you can get a big speed up (though rerun to check).<div><br></div><div>EPS_PGF_ORB is very tight, you could increase it a bit. EPS_SCHWARZ is also quite strict, you could increase it to 10^-7 or even -6 and then check convergence when you have a good wavefunction.</div><div><br></div><div>+ Juergs advice.</div><div><br></div><div>Matt<br><div><br>On Tuesday, March 5, 2019 at 8:17:53 PM UTC, <a href="mailto:lar...@lbl.gov" target="_blank">lar...@lbl.gov</a> wrote:<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">Hello,<div><br></div><div>I am trying to run a simulation using the hybrid functional revPBE0-D3. The simulation runs but doesn't output anything, including any error messages (I have attached here the files for the simulation). I have been able to simulate the same system using a meta-GGA functional with no issues, so I am pretty confident there is nothing intrinsically wrong with the system. I don't have a lot of experience using hybrid functionals, however, so I am not sure what may be causing this issue.</div><div><br></div><div>Thanks in advance!</div><div>Luis</div></div></blockquote></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail-m_-7198929305959459443gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><span style="color:rgb(136,136,136);font-size:12.8px">Luis A. Ruiz Pestana, PhD</span><div style="color:rgb(136,136,136);font-size:12.8px">Postdoctoral Fellow</div><div style="color:rgb(136,136,136);font-size:12.8px">University of California, Berkeley</div><div style="color:rgb(136,136,136);font-size:12.8px">Lawrence Berkeley National Laboratory</div><div style="color:rgb(136,136,136);font-size:12.8px">Berkeley, CA 94720</div></div></div></div></div></div></div></div>