<div dir="ltr"><div>Hello Matt,</div><div><br></div><div>Thank you very much.</div><div><br></div><div>The EPS_SCHWARZ indeed has a significant impact on the CPU time for an SCF loop.</div><div>I decreased EPS_SCHWARZ and it is much faster.</div><div><br></div><div>Now I did not notice any convergence problem in the test system.</div><div><br></div><div>Best Wishes,</div><div><br>Geng<br></div><br>在 2019年9月23日星期一 UTC-7上午10:01:38，Matt W写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div><br></div><div>to get reasonable hybrid performance you need to get all the two-electron integrals into memory. Then the first scf step will be much longer than the others.</div><div><br></div><div>To try and reduce the number of two-electron integrals you need to screen out the many tiny ones.</div><div><br></div><div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0E-12</div><div> SCREEN_ON_INITIAL_P FALSE</div><div> &END SCREENING</div><div><br></div><div>try changing to </div><div><br></div><div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0E-6</div><div> SCREEN_ON_INITIAL_P TRUE</div><div> &END SCREENING</div><div><br></div></div><div>and restart from a converged GGA calculation. If it doesn't converge you may need to decrease EPS_SCHWARZ</div><div><br></div><div>EPS_SCHWARZ should really be a convergence parameter, but if the SCF works, probably it is small enough. The Aluminium ADMM basis might be a problem too, but see if this helps.</div><div><br></div><div>Matt</div><br>On Sunday, September 22, 2019 at 2:23:23 AM UTC+1, Geng Sun wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear CP2K users,</div><div><br></div><div>I am trying to optimize alumina supported Cu oxide clusters with hybrid functional (hse06), <br></div><div>The ADMM method looks very promising because of its efficiency.</div><div><br></div><div>The system I am studying is rather large, which contains about 240 atoms for substrate(Al2O3) and another 10 atoms for CuxOy clusters.</div><div>Below is the input I used for the calculation.</div><div><br></div><div>Now the difficulty is that a single SCF step (an electronic step) with this input still needs about 2~3 hours (the first one takes 7 hours). (I am using 256 CPUs for this calculation). Hence it is very difficult to carry out further optimizations with this setup. <br></div><div><br></div><div>As a reference, I also used VASP to conduct HSE06 calculation for this structure, and VASP takes 1 hour to complete an SCF step and gets convergence in 30 steps (with also 256 CPUs) <br></div><div><br></div><div>My question is whether my test is reliable or not? If it is not consistent with the general impression of experienced users, what can be improved? <br></div><div><br></div><div>Thank you very much in advance.<br></div><div><br></div><div>Best,</div><div><br></div><div>Geng<br></div><div><br></div><div><br></div><div> <div style="background-color:rgb(250,250,250);border-color:rgb(187,187,187);border-style:solid;border-width:1px"><code><div><span style="color:#660">&</span><span style="color:#000">FORCE_EVAL<br> </span><span style="color:#660">&</span><span style="color:#000">DFT<br> UKS<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL<br> BASIS_SET_FILE_NAME BASIS_ADMM<br> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> </span><span style="color:#660">&</span><span style="color:#000">MGRID<br> CUTOFF </span><span style="color:#066">400</span><span style="color:#000"><br> COMMENSURATE<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> MGRID<br> </span><span style="color:#660">&</span><span style="color:#000">QS<br> EXTRAPOLATION PS<br> EXTRAPOLATION_ORDER </span><span style="color:#066">3</span><span style="color:#000"><br> EPS_DEFAULT </span><span style="color:#066">1.0E-12</span><span style="color:#000"><br> MAP_CONSISTENT </span><span style="color:#660">.</span><span style="color:#008">True</span><span style="color:#660">.</span><span style="color:#000"><br> EPS_PGF_ORB </span><span style="color:#066">1.0E-32</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> QS<br> </span><span style="color:#660">&</span><span style="color:#000">AUXILIARY_DENSITY_MATRIX_<wbr>METHOD<br> METHOD BASIS_PROJECTION<br> ADMM_PURIFICATION_METHOD MO_DIAG<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> AUXILIARY_DENSITY_MATRIX_<wbr>METHOD<br> </span><span style="color:#660">&</span><span style="color:#000">SCF<br> EPS_SCF </span><span style="color:#066">5.0E-7</span><span style="color:#000"><br> MAX_SCF </span><span style="color:#066">30</span><span style="color:#000"><br> SCF_GUESS RESTART<br> </span><span style="color:#660">&</span><span style="color:#000">OT<br> ENERGY_GAP </span><span style="color:#066">0.002</span><span style="color:#000"><br> LINESEARCH </span><span style="color:#066">3PNT</span><span style="color:#000"><br> PRECONDITIONER FULL_ALL<br> MINIMIZER CG<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> OT<br> </span><span style="color:#660">&</span><span style="color:#000">OUTER_SCF<br> EPS_SCF </span><span style="color:#066">5.0E-7</span><span style="color:#000"><br> MAX_SCF </span><span style="color:#066">40</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> OUTER_SCF<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SCF<br> </span><span style="color:#660">&</span><span style="color:#000">XC<br> </span><span style="color:#660">!&</span><span style="color:#000">XC_GRID<br> </span><span style="color:#660">!</span><span style="color:#000"> USE_FINER_GRID T<br> </span><span style="color:#660">!&</span><span style="color:#008">END</span><span style="color:#000"> XC_GRID<br> </span><span style="color:#660">&</span><span style="color:#000">XC_FUNCTIONAL<br> </span><span style="color:#660">&</span><span style="color:#000">PBE<br> SCALE_X </span><span style="color:#066">0.0</span><span style="color:#000"><br> SCALE_C </span><span style="color:#066">1.0</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> PBE<br> </span><span style="color:#660">&</span><span style="color:#000">XWPBE<br> SCALE_X </span><span style="color:#660">-</span><span style="color:#066">0.25</span><span style="color:#000"><br> SCALE_X0 </span><span style="color:#066">1.0</span><span style="color:#000"><br> OMEGA </span><span style="color:#066">0.11</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> XWPBE<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> XC_FUNCTIONAL<br> </span><span style="color:#660">&</span><span style="color:#000">HF<br> FRACTION </span><span style="color:#066">0.25</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#000">SCREENING<br> EPS_SCHWARZ </span><span style="color:#066">1.0E-12</span><span style="color:#000"><br> SCREEN_ON_INITIAL_P FALSE<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SCREENING<br> </span><span style="color:#660">&</span><span style="color:#000">INTERACTION_POTENTIAL<br> CUTOFF_RADIUS </span><span style="color:#066">6.0</span><span style="color:#000"><br> POTENTIAL_TYPE SHORTRANGE<br> OMEGA </span><span style="color:#066">0.11</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> INTERACTION_POTENTIAL<br> </span><span style="color:#660">&</span><span style="color:#000">MEMORY<br> MAX_MEMORY </span><span style="color:#066">2400</span><span style="color:#000"><br> EPS_STORAGE_SCALING </span><span style="color:#066">0.1</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> MEMORY<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> HF<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> XC<br> </span><span style="color:#660">&</span><span style="color:#000">PRINT<br> </span><span style="color:#660">&</span><span style="color:#000">MO<br> OCCUPATION_NUMBERS TRUE<br> </span><span style="color:#660">&</span><span style="color:#000">EACH<br> QS_SCF </span><span style="color:#066">0</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> EACH<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> MO<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> PRINT<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> DFT<br> </span><span style="color:#660">&</span><span style="color:#000">SUBSYS<br> </span><span style="color:#660">&</span><span style="color:#000">KIND </span><span style="color:#606">Cu</span><span style="color:#000"><br> BASIS_SET TZV2P</span><span style="color:#660">-</span><span style="color:#000">MOLOPT</span><span style="color:#660">-</span><span style="color:#000">SR</span><span style="color:#660">-</span><span style="color:#000">GTH<br> BASIS_SET AUX_FIT FIT11<br> POTENTIAL GTH</span><span style="color:#660">-</span><span style="color:#000">PBE</span><span style="color:#660">-</span><span style="color:#000">q11<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> KIND<br> </span><span style="color:#660">&</span><span style="color:#000">KIND O<br> BASIS_SET TZVP</span><span style="color:#660">-</span><span style="color:#000">MOLOPT</span><span style="color:#660">-</span><span style="color:#000">GTH<br> BASIS_SET AUX_FIT pFIT3<br> POTENTIAL GTH</span><span style="color:#660">-</span><span style="color:#000">PBE</span><span style="color:#660">-</span><span style="color:#000">q6<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> KIND<br> </span><span style="color:#660">&</span><span style="color:#000">KIND </span><span style="color:#606">Al</span><span style="color:#000"><br> BASIS_SET TZVP</span><span style="color:#660">-</span><span style="color:#000">MOLOPT</span><span style="color:#660">-</span><span style="color:#000">SR</span><span style="color:#660">-</span><span style="color:#000">GTH<br> BASIS_SET AUX_FIT FIT9<br> POTENTIAL GTH</span><span style="color:#660">-</span><span style="color:#000">PBE</span><span style="color:#660">-</span><span style="color:#000">q3<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> KIND<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> SUBSYS<br> </span><span style="color:#660">&</span><span style="color:#000">PRINT<br> </span><span style="color:#660">&</span><span style="color:#000">FORCES ON<br> LOG_PRINT_KEY </span><span style="color:#008">True</span><span style="color:#000"><br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> FORCES<br> </span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> PRINT<br></span><span style="color:#660">&</span><span style="color:#008">END</span><span style="color:#000"> FORCE_EVAL<br><br></span></div></code></div><br><br></div></div></blockquote></div></div></blockquote></div>