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<p>Dear Poonam Sharma,</p>
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<p>You can try the following:</p>
<p>- In the PW input, remove "nbnd=120" - this is not needed</p>
<p>- In the PW input, I suggest to specify "conv_thr" in the range from 1.d-10 to 1.d-15</p>
<p>- In the HP input, reduce the q-mesh from 8x8x8 to 2x2x2 (U must be converged w.r.t. the q-mesh, so start with scarce q-meshes)</p>
<p>- In the HP input, try alpha_mix(1)=0.1. If this does not help to converge the calculation, then you can try alpha_mix(1)=0.05.</p>
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<p>HTH</p>
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<p>Greetings,</p>
<p>Iurii</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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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 Poonam Kaushik <poonamkaushik40@gmail.com><br>
<b>Sent:</b> Monday, September 21, 2020 5:44:20 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] hp.x calculations not converging</font>
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<div dir="ltr">Dear Experts,
<div>I am trying to calculate the U parameter for FeS. My scf calculations converging successfully, I am facing converging issue in hp.x calculation. I am attaching here my input and output files. <br>
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<div><a href="https://drive.google.com/drive/folders/1RyQLoedvST6bdxciqJ6w9qWybrLj_-_Z">https://drive.google.com/drive/folders/1RyQLoedvST6bdxciqJ6w9qWybrLj_-_Z</a><br>
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<div>I'll be very thankful for any help and suggestions.<br>
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<div>Thanks and regards,</div>
<div>Poonam Sharma</div>
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<div dir="ltr">-------------------------------------------------------------------------------------------------<br>
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<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>Technology Bombay</span></div>
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<div>Mumbai - 400076<br>
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India.<br>
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