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Hi Aaron,</div>
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It seems that SCAN0 in the current `develop` branch is not recognized early enough as a hybrid functional to trigger the needed the exx initialization. A simple fix can be found in the attached diff file.
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However, I am not sure if it is worth checking into the official repository since Fabrizio might have a much better solution to be released soon.
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Best,</div>
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Hsin-Yu<br>
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<div><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Hsin-Yu Ko</span></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Postdoctoral Research Fellow<br>
</span></span></div>
<span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Department of Chemistry and Chemical Biology<br>
</span></span><span><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Cornell University</span></span></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> Aaron Kaplan <kaplan@temple.edu><br>
<b>Sent:</b> Thursday, February 2, 2023 3:51 PM<br>
<b>To:</b> Hsin-Yu Ko <hsin-yu.ko@cornell.edu>; General discussion list for Quantum ESPRESSO developers <developers@lists.quantum-espresso.org><br>
<b>Cc:</b> Paolo GIANNOZZI <paolo.giannozzi@uniud.it><br>
<b>Subject:</b> Re: [External] Re: [QE-developers] [External] Re: Hybrid meta-GGAs in QE</font>
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Dear Dr. Ko,</div>
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Running SCAN0 with PWscf also results in a segfault - the EXX calculation is initialized, but the calculation immediately stops afterwards.</div>
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For example, using ACE for EXX and setting input_dft = SCA0 (same as XC-000L-000L-000L-000L-264L-267L) prints the following lines in pw.x ' s output:</div>
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convergence has been achieved in 42 iterations
<div class="x_ContentPasted0"> Writing meta-gga kinetic term</div>
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<div class="x_ContentPasted0"> Using ACE for calculation of exact exchange</div>
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<div class="x_ContentPasted0"> EXX grid: 31103 G-vectors FFT dimensions: ( 40, 40, 40)</div>
ACE projected onto 58 (nbndproj) and applied to 58 (nbnd) bands<br>
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After which the segfault is thrown (guessing that at least one variable needed for the EXX calculation isn't allocated for meta-GGAs).<br>
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Best,</div>
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Aaron<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Hsin-Yu Ko <hsin-yu.ko@cornell.edu><br>
<b>Sent:</b> Thursday, February 2, 2023 9:23 AM<br>
<b>To:</b> General discussion list for Quantum ESPRESSO developers <developers@lists.quantum-espresso.org><br>
<b>Cc:</b> Aaron Kaplan <kaplan@temple.edu>; Paolo GIANNOZZI <paolo.giannozzi@uniud.it><br>
<b>Subject:</b> [External] Re: [QE-developers] [External] Re: Hybrid meta-GGAs in QE</font>
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Hi Aaron,</div>
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While there is not a systematic implementation of hybrid meta-GGA from libxc, as Paolo pointed out, I think there is an instance of SCAN0 (25% EXX mixing with SCAN meta-GGA) implemented (<a href="https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgitlab.com%2FQEF%2Fq-e%2F-%2Fblob%2Fdevelop%2FXClib%2Fdft_setting_routines.f90%23L166&data=05%7C01%7Ckaplan%40temple.edu%7C5082fea1d5d1417dfdfd08db05290c54%7C716e81efb52244738e3110bd02ccf6e5%7C0%7C0%7C638109446082237004%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=B2LtR6Jaqpi8lyQJnr95a8cvwNI6Oq4JlUdDAkk5hHE%3D&reserved=0" originalsrc="https://gitlab.com/QEF/q-e/-/blob/develop/XClib/dft_setting_routines.f90#L166" shash="X2u+EJcj6R/sDYR1EvnrfmnhBDG+puhOWBdL90PqY6icQJlx/QA2gojCG0ZVTkQmQzpHG1LX5BwIqiAiL8Vj17q6uFB1uP5O/MqgqJj7S9RiSdeigBTQdjlw4LFQh52fGKQJ5yyNg53Z2UTgg+6ut/52+jxMKCjhFONeAeWujg4=" id="LPNoLPOWALinkPreview_1">https://gitlab.com/QEF/q-e/-/blob/develop/XClib/dft_setting_routines.f90#L166</a>).
You can probably follow a similar procedure to introduce the needed meta-GGA part from libxc.<br>
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Best,</div>
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Hsin-Yu<br>
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<div><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Hsin-Yu Ko</span></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Postdoctoral Research Fellow<br>
</span></span></div>
<span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Department of Chemistry and Chemical Biology<br>
</span></span><span><span style="font-family:georgia,serif"><span style="color:rgb(102,102,102)">Cornell University</span></span></span></div>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> developers <developers-bounces@lists.quantum-espresso.org> on behalf of Aaron Kaplan <kaplan@temple.edu><br>
<b>Sent:</b> Thursday, February 2, 2023 8:55 AM<br>
<b>To:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it>; General discussion list for Quantum ESPRESSO developers <developers@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-developers] [External] Re: Hybrid meta-GGAs in QE</font>
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Thank you, Dr. Giannozzi.</div>
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Agreed that meta-GGAs + unscreened-EXX may be unusable in a PW code, but I'm tasked with determining that.
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I will try to follow the implementation of hybrid-GGAs and see if it's feasible to add the functionality for hybrid meta-GGAs.
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Best,</div>
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Aaron<br>
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<div id="x_x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Thursday, February 2, 2023 4:17 AM<br>
<b>To:</b> General discussion list for Quantum ESPRESSO developers <developers@lists.quantum-espresso.org><br>
<b>Cc:</b> Aaron Kaplan <kaplan@temple.edu><br>
<b>Subject:</b> [External] Re: [QE-developers] Hybrid meta-GGAs in QE</font>
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<div class="x_x_x_PlainText">Hybrid meta-GGA functionals are not currently implemented. I don't think
<br>
it is difficult, but: hybrid functionals are computationally heavy, <br>
meta-GGAs are numerically unstable, the combination of the two may turn <br>
out to be unusable<br>
<br>
Paolo<br>
<br>
On 2/1/23 22:17, Aaron Kaplan wrote:<br>
> <br>
> Hello,<br>
> <br>
> I'm a former student in John Perdew's group, currently working with Mike <br>
> Klein, and one of the r2 SCAN developers.<br>
> <br>
> I'm curious if it's possible to use hybrid meta-GGAs with PW in QE 7.1 - <br>
> I've tried many variations of this calculation but a segfault is always <br>
> thrown when the ACE EXX calculation starts.<br>
> <br>
> I saw in the mail archives that PW in QE 6.* could not perform hybrid <br>
> meta-GGA calculations <br>
> (<a href=""></a>https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2F2020-February%2F044020.html&data=05%7C01%7Ckaplan%40temple.edu%7C15aba46157ac483cf47308db04fe55cf%7C716e81efb52244738e3110bd02ccf6e5%7C0%7C0%7C638109262658111891%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=5TiSFsCKjOl5xoQo%2BZBRqmqiAk1Skbg85nqWXZxb%2Bzo%3D&reserved=0
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but am not sure if that still applies to QE 7.<br>
> <br>
> I'll note a few other issues: it seems like LibXC's hybrid GGAs don't <br>
> work either (e.g., the global hybrid of PBEsol, ID = 274), and newer <br>
> versions of LibXC cannot be used because they removed identifiers like <br>
> HYB_GGA_* and HYB_MGGA_* (e.g., in LibXC v. 6 and on, a hybrid GGA is <br>
> identified as a GGA).<br>
> <br>
> Best,<br>
> Aaron Kaplan<br>
> <br>
> ________________________________________________<br>
> The Quantum ESPRESSO community stands by the Ukrainian people<br>
> and expresses its concerns about the devastating effects that<br>
> the Russian military offensive has on their country and on the<br>
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<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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