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Dear Julien,</div>
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Your system has 96 atoms, so indeed the Hubbard forces (and stress) calculations with "ortho-atomic" Hubbard projectors are expected to be very slow. Switching to "atomic" will make it much faster. However, the value of U and/or V changes when you change the
projectors, and the results might also change substantially when you change the projectors. </div>
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HTH</div>
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Iurii</div>
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Dr. Iurii TIMROV</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of julien_barbaud@sjtu.edu.cn <julien_barbaud@sjtu.edu.cn><br>
<b>Sent:</b> Monday, January 13, 2025 19:31<br>
<b>To:</b> 'Quantum ESPRESSO users Forum' <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] The routines to calculate Hubbard forces are very slow</font>
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<p class="x_MsoNormal">Dear users,</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">I have been using Hubbard calculations recently in the context of polaron studies (I am using DFT+V on 2 atoms to study a polaronic dimer).
</p>
<p class="x_MsoNormal">I did not encounter any particular issue while tuning the V value using the generalized Koopman’s condition. However, when trying to compute forces with DFT+V, the calculations appear to be very slow: on a 36 minute run, 28 were spent
on the <i>force_hub </i>routine. Is this supposed to happen? This seems odd, and I suspect I might be doing something wrong. Other calculations run smoothly, it is only the forces that seem to slow everything down</p>
<p class="x_MsoNormal">I included the input and output files for an example calculation, as well as the slurm file used to control the parallelization parameters.</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">Thanks in advance,</p>
<p class="x_MsoNormal">Julien</p>
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