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> In regards to the DFT+U+V I was following this line from the paper "for the sake of activating the Hubbard-related machinery (in the DFT+U+V case, there is no need to initialize V, instead initialize U for O(2p)).” Does this refer to something else?<br>
<br>
Actually this is not correct, sorry! One needs to specify at least one V to activate the DFT+U+V machinery.<br>
<br>
> If I output each HP runs to different output directories, how would I recombine the results at the end?
<br>
<br>
You need to copy all files back to the same temporary folder and run the last step with compute_hp=.true. (Please check the exemples in the HP folder of Quantum ESPRESSO).<br>
<br>
HTH <br>
<br>
Iurii<br>
<br>
--<br>
Dr. Iurii TIMROV<br>
Senior Research Scientist<br>
Theory and Simulation of Materials (THEOS)<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Jamie Holber <holber@umich.edu><br>
<b>Sent:</b> Friday, December 2, 2022 5:58:39 PM<br>
<b>To:</b> Iurii TIMROV<br>
<b>Cc:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Problem with Parallelization of Hp.x</font>
<div> </div>
</div>
<div>Hi Iurii,
<div class=""><br class="">
</div>
<div class="">Thanks for the quick resolution! </div>
<div class=""><br class="">
</div>
<div class="">In regards to the DFT+U+V I was following this line from the paper "for the sake of activating the Hubbard-related machinery (in the DFT+<i class="">U</i>+<i class="">V </i>case, there is no need to initialize
<i class="">V</i>, instead initialize <i class="">U </i>for O(2<i class="">p</i>)).” Does this refer to something else?</div>
<div class=""><br class="">
</div>
<div class="">If I output each HP runs to different output directories, how would I recombine the results at the end? </div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class="">Jamie </div>
<div class=""><br class="">
<div>
<blockquote type="cite" class="">
<div class="">On Dec 2, 2022, at 11:44 AM, Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" class="">iurii.timrov@epfl.ch</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Jamie,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">First of all, please note that you are not performing the DFT+U+V calculation but DFT+U because you specified this:</div>
<p style="margin-top: 0px; margin-bottom: 0px;" class=""></p>
<div class="">HUBBARD {ortho-atomic}<br class="">
U Fe1-3d 1e-10<br class="">
U Fe2-3d 1e-10<br class="">
U Mn1-3d 1e-10<br class="">
U Mn2-3d 1e-10<br class="">
U O-2p 1e-10</div>
<p style="margin-top: 0px; margin-bottom: 0px;" class=""></p>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">The pw.x code will perform DFT+U+V only if it detects at least one V parameter in the input. So you should specify e.g. this:</div>
<p style="margin-top: 0px; margin-bottom: 0px;" class=""></p>
<div class="">HUBBARD {ortho-atomic}<br class="">
U Fe1-3d 1e-10<br class="">
U Fe2-3d 1e-10<br class="">
U Mn1-3d 1e-10<br class="">
U Mn2-3d 1e-10<br class="">
V Fe1-3d O-2p 1 5 1e-10</div>
<div class=""><br class="">
</div>
<div class="">I specified some random couple: 1st and 5th atom. The HP code will consider all O atoms as Hubbard atoms and will perturb non-equivalent O atoms.<span class="Apple-converted-space"> </span><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">Now, coming to your problem. Your calculations crash because you are using the same temporary directory for all calculations:<span class="Apple-converted-space"> </span><span class="">outdir='outdir/'</span>. So independent HP calculations write
and read to/from the same folder and this creates a mess. Instead, for each independent calculation you need to use a separate temporary directory, e.g. outdir1, outdir2, etc. So once you performed<span class="Apple-converted-space"> </span> the ground-state
calculation using pw.x, just copy outdir to outdir1, outdir2, ... and run independent HP calculations simultaneously:</div>
<div class="">HP run 1 :<span class="Apple-converted-space"> </span><span class="">perturb_only_atom(5) = .true.</span><span class="Apple-converted-space"> </span>-> outdir1</div>
<div class="">
<div class="">HP run 2 :<span class="Apple-converted-space"> </span><span class="">perturb_only_atom(6) = .true.</span><span class="Apple-converted-space"> </span>-> outdir2</div>
<div class="">...</div>
<div class=""><br class="">
</div>
<div class="">HTH</div>
<div class=""><br class="">
</div>
<div class="">Iurii<br class="">
</div>
<br class="">
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<font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>Jamie Holber <<a href="mailto:holber@umich.edu" class="">holber@umich.edu</a>><br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>Friday, December 2, 2022 5:04:00 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>Iurii TIMROV<br class="">
<b class="">Cc:</b><span class="Apple-converted-space"> </span>Quantum ESPRESSO users Forum<br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [QE-users] Problem with Parallelization of Hp.x</font>
<div class=""> </div>
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<div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: 400; 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;" class="">
Just uploaded.
<div class=""><br class="">
</div>
<div class="">Thanks,</div>
<div class="">Jamie <br class="">
<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">On Dec 2, 2022, at 10:56 AM, Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" class="">iurii.timrov@epfl.ch</a>> wrote:</div>
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<div class="" style="margin-top: 0px; margin-bottom: 0px;">Thanks! Could you upload please also the input and output files of the pw.x calculations?<span class="Apple-converted-space"> </span><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;">Iurii<br class="">
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<span class="" style="font-family: Cambria, Georgia, serif;">Dr. Iurii TIMROV</span><br class="">
<span class="" style="font-family: Cambria, Georgia, serif;">Senior Research Scientist</span></font></div>
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<font face="Calibri, sans-serif" class="" style="font-size: 11pt;"><b class="">From:</b><span class="Apple-converted-space"> </span>Jamie Holber <<a href="mailto:holber@umich.edu" class="">holber@umich.edu</a>><br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>Friday, December 2, 2022 4:45:13 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>Iurii TIMROV; Quantum ESPRESSO users Forum<br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [QE-users] Problem with Parallelization of Hp.x</font>
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Hi Iurii,
<div class=""><br class="">
</div>
<div class="">Thanks for the response. I don’t believe it is a problem with disc space because when I run the hp calculations in serial or I run hp.x calculations at the same time with different outdir they run successfully.</div>
<div class=""><br class="">
</div>
<div class="">I have uploaded the hp files to the google drive linked. I attempted to run hp_atom5.in and hp_atom6.in at the same time.</div>
<div class=""><a href="https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link" class="">https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link</a></div>
<div class=""><br class="">
</div>
<div class="">Thank you,</div>
<div class="">Jamie <br class="">
<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">On Dec 2, 2022, at 6:04 AM, Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>> wrote:</div>
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<div class="">
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<div class="" style="margin-top: 0px; margin-bottom: 0px;"><span class="" style="font-family: Constantia, "Hoefler Text", serif;">Dear Jamie,</span></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><span class="" style="font-family: Constantia, "Hoefler Text", serif;">The problem seems to occur when writing or reading files on a disc. Are you sure that you have enough free disc space?</span></div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><span class="" style="font-family: Constantia, "Hoefler Text", serif;">Could you provide <span class="" style="font-family: Constantia, "Hoefler Text", serif;">please</span><span class="Apple-converted-space"> </span>more
details about your calculations? Please share your input and output files for all pw.x and hp.x calculations that fail (e.g. using Google Drive).<span class="Apple-converted-space"> </span></span><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class="">
</div>
<div class="" style="margin-top: 0px; margin-bottom: 0px;"><span class="" style="font-family: Constantia, "Hoefler Text", serif;">Iurii</span><br class="">
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<font face="Calibri, sans-serif" class="" style="font-size: 11pt;"><b class="">From:</b><span class="Apple-converted-space"> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" class="">users-bounces@lists.quantum-espresso.org</a>> on behalf
of Jamie Holber <<a href="mailto:holber@umich.edu" class="">holber@umich.edu</a>><br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>Thursday, December 1, 2022 9:03:19 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>[QE-users] Problem with Parallelization of Hp.x</font>
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<div class="">Hello everyone,</div>
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<div class="">I am trying to replicate the U+V calculations for LiMnFePo4 as described in <a href="https://arxiv.org/pdf/2203.15684.pdf" class=""><span class="" style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 13px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;">Timrov,
Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the calculation of Hubbard parameters using density-functional perturbation theory." </span><i class="" style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 13px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;">arXiv<span class="Apple-converted-space"> </span><span class="Apple-converted-space"> </span>preprint
arXiv:2203.15684</i><span class="" style="color: rgb(34, 34, 34); font-family: Arial, sans-serif; font-size: 13px; font-variant-ligatures: normal; orphans: 2; widows: 2; background-color: rgb(255, 255, 255); text-decoration-thickness: initial;"> (2022).</span></a> The
hp files run fine when I run them one at a time. However, when I try to parallelize over different perturbed atoms by running them simultaneously as described in section 4.2 I receive errors and at least one run fails. I have tried it on two different computing
cluster and they both failed, but with different error messages. I’ve included the input files/errors below. Does anyone know of a way to solve this issue?</div>
<div class=""><br class="">
</div>
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<div class="">Input file 1:</div>
<div class="">
<div class="">&inputhp</div>
<div class=""> prefix = 'olivine', outdir='outdir/',</div>
<div class=""> nq1 = 1, nq2 = 2, nq3 = 3,</div>
<div class=""> conv_thr_chi = 1.0d-7,</div>
<div class=""> niter_max=250,</div>
<div class=""> dist_thr = 5.D-3</div>
<div class=""> perturb_only_atom(5) = .true.</div>
<div class="">/</div>
</div>
</div>
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<div class="">Input file 2:</div>
<div class="">
<div class="">&inputhp</div>
<div class=""> prefix = 'olivine', outdir='outdir/',</div>
<div class=""> nq1 = 1, nq2 = 2, nq3 = 3,</div>
<div class=""> conv_thr_chi = 1.0d-7,</div>
<div class=""> niter_max=250,</div>
<div class=""> dist_thr = 5.D-3</div>
<div class=""> perturb_only_atom(6) = .true.</div>
<div class="">/</div>
<div class=""><br class="">
</div>
</div>
<div class="">Errors from computing cluster 1</div>
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</div>
<div class="">Error termination. Backtrace:</div>
<div class="">At line 700 of file buffers.f90 (unit = 20, file = 'outdir/olivine.wfc1')</div>
<div class="">Fortran runtime error: File cannot be deleted</div>
<div class=""><br class="">
</div>
<div class="">Error termination. Backtrace:</div>
<div class="">#0 0x479784 in __buffers_MOD_close_buffer</div>
<div class=""><span class="Apple-tab-span" style="white-space: pre;"></span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/PW/src/buffers.f90:700</div>
<div class="">#1 0x405a27 in hp_close_q_</div>
<div class=""><span class="Apple-tab-span" style="white-space: pre;"></span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_close_q.f90:28</div>
<div class="">#2 0x4057c1 in hp_main</div>
<div class=""><span class="Apple-tab-span" style="white-space: pre;"></span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:143</div>
<div class="">#3 0x404fac in main</div>
<div class=""><span class="Apple-tab-span" style="white-space: pre;"></span>at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:14</div>
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<div class="">Errors from Computer clusters 2</div>
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<pre class="" style="font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; overflow-wrap: break-word; white-space: pre-wrap;"><pre class="" style="font-variant-ligatures: normal; text-decoration-thickness: initial; overflow-wrap: break-word; white-space: pre-wrap;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (22):
error writing file "/home/holber/q-e/HP/examples/LFP/../../tempdir/HP/LFP.dwfc11"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</pre><div class=""><br class=""></div></pre>
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<div class="">Thank you,</div>
<div class="">Jamie Holber</div>
<div class="">University of Michigan </div>
</div>
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