Hi Augustin,<div><br></div><div>Thank you for the conformation and advises. I will try RI</div><div><br></div><div>Best Regards,</div><div>Dobromir<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, December 22, 2022 at 1:30:57 PM UTC+2 Augustin Bussy wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div dir="ltr">
<div><span style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)">Hi Dobromir,</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)"><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)">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>
<div>
<div>
<ol>
<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)">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)">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)">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)">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)">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)"><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)">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)">Augustin<br>
</span></div>
</div>
<div><br>
</div>
</div>
<div><br>
</div>
<div></div>
<hr style="display:inline-block;width:98%">
<div dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of DMT <<a href data-email-masked rel="nofollow">dobro...@gmail.com</a>><br>
<b>Sent:</b> Thursday, December 22, 2022 12:02 PM<br>
<b>To:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:18243] Re: How to speed HF up</font>
<div> </div>
</div>
<div></div></div><div dir="ltr"><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>
<div dir="auto">On Tuesday, December 20, 2022 at 8:31:44 PM UTC+2 DMT wrote:<br>
</div>
<blockquote 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>
<p></p></div></div><div dir="ltr"><div>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/64f47d87-163a-4a6d-8061-c9b0b660b928n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/64f47d87-163a-4a6d-8061-c9b0b660b928n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1671795206660000&usg=AOvVaw3hQrnfNNw8FZUm0xOqlah5">
https://groups.google.com/d/msgid/cp2k/64f47d87-163a-4a6d-8061-c9b0b660b928n%40googlegroups.com</a>.<br>
</div>
</div>
</blockquote></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/3e4fec2f-775c-4004-98d8-dd6351837b0bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3e4fec2f-775c-4004-98d8-dd6351837b0bn%40googlegroups.com</a>.<br />