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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Hi Dobromir,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">you should keep in mind that HFX is inherently an expensive method
(compared to GGA). From your input file, I would say you are already using all the tricks I know of:</span></div>
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<li style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Using the ADMM method</span></li><li style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Using a truncated Coulomb operator, although I have to warn you about using extreme values such
as 2.0 Angstrom (~6 is usually good)</span></li><li style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Using the largest possible value for MAX_MEMORY</span></li><li style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Using a loose EPS_SCHWARZ threshold. Here too, 1.0E-6, may be on the limit</span></li></ol>
<div><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Also, I think that your EPS_DEFAULT value might be dangerously loose, if you want accurate
results. You could optionally try to use the RI-HFX method by adding the &RI subsection in &HF. Default parameters should be good enough. There is however no guarantee that it speeds up you particular calculation.</span></div>
<div><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Best,</span></div>
<div><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Augustin<br>
</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of DMT <dobromirak@gmail.com><br>
<b>Sent:</b> Thursday, December 22, 2022 12:02 PM<br>
<b>To:</b> cp2k <cp2k@googlegroups.com><br>
<b>Subject:</b> [CP2K:18243] Re: How to speed HF up</font>
<div> </div>
</div>
<div>I tried
<div><br>
</div>
<div> !&PBE_HOLE_T_C_LR<br>
! CUTOFF_RADIUS 6.0<br>
! SCALE_X 0.25<br>
!&END PBE_HOLE_T_C_LR</div>
<div><br>
</div>
<div>in &XF_FUNCTIONAL and</div>
<div><br>
</div>
<div> &HF<br>
FRACTION 0.25<br>
&SCREENING<br>
EPS_SCHWARZ 1.0E-6 !DEFAULT 1.0E-10, TYPICAL -6 - -9, FOR STABLE HFX<br>
!SCREEN_ON_INITIAL_P T !FOR A GOOD INITIAL GUESS FROM A .WFN<br>
&END SCREENING<br>
&INTERACTION_POTENTIAL<br>
POTENTIAL_TYPE TRUNCATED !TRUNCATED 1/r (Coulomb) POTENTIAL FOR SPEED UP<br>
CUTOFF_RADIUS 6.0 !SHOULD BE < HALF THE CELL<br>
T_C_G_DATA /home/lsd/cp2k_data/t_c_g.dat !DATA FOR THE EVAL OF TRUNCATED GAMMA FUNC<br>
&END INTERACTION_POTENTIAL</div>
<div><br>
</div>
<div>in &XC and there is no significant (if any) speed up.</div>
<div><br>
</div>
<div>I even played with the CUTOFF_RADIUS (values from 2.0 to 6.0) and nothing changes.</div>
<div><br>
</div>
<div>Am I missing something ?</div>
<div><br>
</div>
<div>Best Regards,</div>
<div>Dobromir<br>
<br>
</div>
<div class="x_gmail_quote">
<div dir="auto" class="x_gmail_attr">On Tuesday, December 20, 2022 at 8:31:44 PM UTC+2 DMT wrote:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0 0 0 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
Hello,
<div><br>
</div>
<div>I have heard that there must be a way to speed HF (for hybrid DFT methods) up. Can you help me with that ?</div>
<div><br>
</div>
<div>Best Regards,</div>
<div>Dobromir</div>
</blockquote>
</div>
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