<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Dear Robert and everyone,<div><br></div><div>Indeed, as Iurii wrote, for each individual Hubbard atoms being perturbed you can use the `start_q` and `last_q`, along with the `determine_q_mesh_only` to just “initialise” the calculation and find the number of q-points needed for each Hubbard atom. After that, you should collect the perturbation matrices and use `sum_pertq`.</div><div><br></div><div>You can think of automating this by scripting, but allow me to make a small advertisement. Recently, we developed some nice code written in AiiDA that automates all of this (parallelisation over atoms and q-points, plus some great additional features to find nearest neighbours). The code is under beta version here: https://github.com/aiidateam/aiida-quantumespresso-hp. </div><div>We are about to publish a preprint about it explaining all the details. If you are interested, I am happy to help you out if you needed any assistance.</div><div><br></div><div>An interesting plus is that you can then use the `aiida-vibroscopy` plugin (also developed by myself) to perform phonon, IR and Raman calculations using finite-displacements and finite-fields with very little knowledge (where DFT+U+V and any other functional are supported). See for instance these tutorials (and e.g. the related paper) to have an idea: https://aiida-vibroscopy.readthedocs.io/en/latest/tutorials/index.html</div><div><br></div><div>Cheers,</div><div>Lorenzo</div><div><br></div><div><div>
<meta charset="UTF-8"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div><div>********************************</div><div>Lorenzo Bastonero</div><div><br></div><div>PhD Student</div><div>U Bremen Excellence Chair,<br>Bremen Center for Computational Materials Science,<br>and MAPEX Center for Materials and Processes</div><div><br></div><div>University of Bremen</div><div>Faculty of Production Engineering</div><div>TAB-Building, Room 3.32</div><div>Am Fallturm 1</div><div>28359 Bremen, DE</div><br class="Apple-interchange-newline">http://www.hmi.uni-bremen.de/</div></div></div></div></div></div>
</div>
<div><br><blockquote type="cite"><div>Il giorno 1 ott 2024, alle ore 08:30, ROBERT MIKHAIL GUZMAN ARELLANO via users <users@lists.quantum-espresso.org> ha scritto:</div><br class="Apple-interchange-newline"><div><div dir="ltr"><div dir="ltr"><font face="arial, sans-serif">Thanks a lot for your response <span style="font-size:16px">Iurii.</span></font></div><div dir="ltr"><span style="font-size:16px"><font face="arial, sans-serif"><br></font></span></div><div><p>I have a question about how to use hp.x in parallel. In the article "HP – A Code for the Calculation of Hubbard Parameters Using Density-Functional Perturbation Theory," four levels of parallelization are mentioned.</p><p>The first can be done using the command "perturb_only_atom(i)." The second is parallelization over "q" points, the third is parallelization over "k" points, and the last is plane wave parallelization, which I assume is automatically enabled, as in pw.x. However, how can I set the "q" and "k" parallelization for hp.x?</p><p>I run hp.x with the assumption that the -nq label is necessary if it exists. So I use the command:</p><p><b>mpirun -np 4 hp.x -nq 2 -nk 2 -in <a href="http://name.in/">name.in</a> > name.out</b><br></p></div><div>Is it ok? </div><div><br></div><div>Please let me know. I was searching on the internet but I did not find an example of how to run hp.x in parallel using "q" and "k" levels.</div><div><br></div><div>Best regards.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El lun, 30 sept 2024 a las 9:38, Timrov Iurii (<<a href="mailto:iurii.timrov@psi.ch">iurii.timrov@psi.ch</a>>) escribió:<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 class="msg-5204780739041457922">
<div dir="ltr">
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">
Dear Giuseppe, </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">
The developers of ACBN0 are interested to make it public, but it is not clear yet if and when this will happen. </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">
Greetings,</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">
Iurii</div>
<div id="m_467768806639897965Signature">
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">
<br>
</div>
<div style="font-family:Aptos,Aptos_EmbeddedFont,Aptos_MSFontService,Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(102,102,102)">
----------------------------------------------------------</div>
<div style="font-family:Cambria,Georgia,serif;font-size:12pt;color:rgb(102,102,102)">
Dr. Iurii TIMROV</div>
<div style="font-family:Cambria,Georgia,serif;font-size:12pt;color:rgb(102,102,102)">
Tenure-track scientist</div>
<div style="font-family:Cambria,Georgia,serif;font-size:12pt;color:rgb(102,102,102)">
Laboratory for Materials Simulations (LMS)</div>
<div style="font-family:Cambria,Georgia,serif;font-size:12pt;color:rgb(102,102,102)">
Paul Scherrer Institut (PSI)</div>
<div style="font-family:Cambria,Georgia,serif;font-size:12pt;color:rgb(102,102,102)">
CH-5232 Villigen, Switzerland</div>
<div style="font-family:Cambria,Georgia,serif;font-size:12pt;color:rgb(102,102,102)">
+41 56 310 62 14</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt;">
<a href="https://www.psi.ch/en/lms/people/iurii-timrov" rel="noopener noreferrer" target="_blank">https://www.psi.ch/en/lms/people/iurii-timrov</a></div>
</div>
<div id="m_467768806639897965appendonsend"></div>
<hr style="display:inline-block;width:98%">
<div id="m_467768806639897965divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<b>Sent:</b> Monday, September 30, 2024 16:18<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation?</font>
<div> </div>
</div>
<div><font size="2"><span style="font-size:11pt">
<div><br>
Dear Iurii<br>
Is there any hope to have the ACBN0 pseudo-hybrid functional or its <br>
adapted implementation by Lee and Son you mentioned soon available in <br>
a regular QE version?<br>
Thanks in advance<br>
Giuseppe<br>
<br>
Quoting Timrov Iurii <<a href="mailto:iurii.timrov@psi.ch" target="_blank">iurii.timrov@psi.ch</a>>:<br>
<br>
> Dear Robert,<br>
><br>
> Originally, DFT+U and DFT+U+V were introduced to study <br>
> transition-metal and rare-earth compounds. So usually, U has been <br>
> applied to d and f electrons, and V for d-p and similar couples.<br>
><br>
> In your system, you have only s and p electrons. Now there are more <br>
> and more studies where U and V are applied to these electronic <br>
> states (see e.g. <br>
> <a href="https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.043410)" target="_blank">
https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.043410)</a>. I do not have much experience in using DFT+U and DFT+U+V with U and V from linear response for these systems. But I know that ACBN0 is used quite extensively for these systems
and U and V are <br>
> positive.<br>
><br>
> HTH<br>
><br>
> Greetings,<br>
> Iurii<br>
><br>
><br>
> ----------------------------------------------------------<br>
> Dr. Iurii TIMROV<br>
> Tenure-track scientist<br>
> Laboratory for Materials Simulations (LMS)<br>
> Paul Scherrer Institut (PSI)<br>
> CH-5232 Villigen, Switzerland<br>
> +41 56 310 62 14<br>
> <a href="https://www.psi.ch/en/lms/people/iurii-timrov" target="_blank">https://www.psi.ch/en/lms/people/iurii-timrov</a><br>
> ________________________________<br>
> From: ROBERT MIKHAIL GUZMAN ARELLANO <<a href="mailto:rguzmana@unmsm.edu.pe" target="_blank">rguzmana@unmsm.edu.pe</a>><br>
> Sent: Saturday, September 28, 2024 02:03<br>
> To: Timrov Iurii <<a href="mailto:iurii.timrov@psi.ch" target="_blank">iurii.timrov@psi.ch</a>><br>
> Cc: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
> Subject: Re: [QE-users] It is neccesary to make a vc-relax in each <br>
> DFT U+V calculation?<br>
><br>
> Thanks a lot for your response.<br>
><br>
> I was reading the paper that you recommended to me and I notice that <br>
> your U and V values are positive.<br>
><br>
> I am practicing the DFT U + V in graphane (graphene -C- completely <br>
> hydrogenated - 4 atoms in the unit cell) with the objective to <br>
> calculate U and V values of carbon and hydrogen orbitals or between <br>
> them. I used the protocol of your paper and I am considering the HSE <br>
> band structure calculation as a target, where the last gives a <br>
> greater gap energy than the GGA DFT calculations.<br>
><br>
> I obtained positive U values but the V values are negatives.<br>
><br>
> These are:<br>
><br>
> ATOMIC_SPECIES<br>
> C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS {angstrom}<br>
> C 0.0000000000 0.0489411798 4.0736189551<br>
> C 0.0000000000 1.5156118708 3.6147177498<br>
> H 0.0000000000 0.0493473355 5.1835009290<br>
> H 0.0000000000 1.5152618823 2.5048489230<br>
> K_POINTS {automatic}<br>
> 12 12 1 0 0 0<br>
> HUBBARD ortho-atomic<br>
> V C-2P C-2P 1 1 2.8212<br>
> V C-2P C-2P 2 2 2.8212<br>
> V C-2P H-1S 1 3 -0.0283<br>
> V C-2P H-1S 2 4 -0.0283<br>
> V C-2P C-2P 1 2 -0.1355<br>
> V H-1S H-1S 3 3 4.3467<br>
> V H-1S H-1S 4 4 4.3467<br>
><br>
> So I am wondering what is the criteria to validate or accept a <br>
> negative V, and another question is which orbitals need to be <br>
> selected for a V and U calculations. For example in the commented <br>
> paper, the Mn-3d and O-2p orbitals are considered but avoided the <br>
> others valence orbitals. I am thinking that the most energetic <br>
> orbitals of each atom must be considered... Could you recommend <br>
> another work where discuss it ?<br>
><br>
> Thanks for the attention!!<br>
><br>
><br>
><br>
> El vie, 27 sept 2024 a las 3:01, Timrov Iurii <br>
> (<<a href="mailto:iurii.timrov@psi.ch" target="_blank">iurii.timrov@psi.ch</a><mailto:<a href="mailto:iurii.timrov@psi.ch" target="_blank">iurii.timrov@psi.ch</a>>>) escribió:<br>
> Dear Robert,<br>
><br>
> Please have a look at this paper: <br>
> <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.045141" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.045141</a><br>
><br>
> Yes, generally, one should also redo the vc-relax calculations using <br>
> updated U and V values using DFT+U+V. But if, for example, one wants <br>
> to work with the fixed geometry (e.g. the experimental one), then <br>
> obviously there is no need to do the vc-relax calculations.<br>
><br>
> Greetings,<br>
> Iurii<br>
><br>
> ----------------------------------------------------------<br>
> Dr. Iurii TIMROV<br>
> Tenure-track scientist<br>
> Laboratory for Materials Simulations (LMS)<br>
> Paul Scherrer Institut (PSI)<br>
> CH-5232 Villigen, Switzerland<br>
> +41 56 310 62 14<br>
> <a href="https://www.psi.ch/en/lms/people/iurii-timrov" target="_blank">https://www.psi.ch/en/lms/people/iurii-timrov</a><br>
> ________________________________<br>
> From: users <br>
> <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a><mailto:<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>> on behalf of ROBERT MIKHAIL GUZMAN ARELLANO via users
<br>
> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>><br>
> Sent: Thursday, September 26, 2024 17:34<br>
> To: <br>
> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>> <br>
> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>><br>
> Subject: [QE-users] It is neccesary to make a vc-relax in each DFT <br>
> U+V calculation?<br>
><br>
> Dear members,<br>
><br>
> I am starting to work in DFT U+V making calculations with pw.x and <br>
> hp.x of Quantum Espresso package. So my question is:<br>
><br>
> In order to calculate the U and V values with hp.x. What is the path <br>
> to follow?<br>
><br>
> At his time. I am doing these steps.<br>
><br>
> 0. Calibrate pseudo potentials, k-points, and frequency of waves and density.<br>
><br>
> 1. Calculate the crystalline structure using vc-relax.<br>
><br>
> 2. Make a scf calculation using the best atomic positions and unit <br>
> cell parameters obtained in vc-relax calculation. In this <br>
> calculation, I put a small value of U and V between orbitals. (1.d-3 <br>
> eV)<br>
><br>
> 3 run hp.x in order to calculate better values of U and V.<br>
><br>
> 4 extract the U and V values calculated by hp.x, and put these in a <br>
> new scf calculation and run the last.<br>
><br>
> 5 repeat the 3 step and after the 4 step until the U and V values <br>
> between 2 different calculations look equal or with small difference <br>
> (0.01eV).<br>
><br>
> My Question is: is it necessary to make a vc-relax between the 3 and <br>
> 4 steps? I looked at some examples which do that in order to <br>
> calculate U value,but do not do the same when calculating V <br>
> (interaction between different orbitals).<br>
><br>
> During this month I have been working with atoms whose valence <br>
> orbitals are S and P, and I understand that for these orbitals, not <br>
> being very localized like the D orbitals, it is necessary to work <br>
> with U and V, where V responds to the coulomb interaction between <br>
> orbitals of neighboring atoms.<br>
><br>
> Thank's for your attention.<br>
><br>
> Best regards.<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</span></font></div>
</div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div></div>
_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br>users mailing list users@lists.quantum-espresso.org<br>https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote></div><br></div></body></html>