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<div>Dear Jing Lian</div>
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<div dir="auto">We recently made a change in the routine that mixes the kinetic energy density for the spin polarized case. This improves significantly the convergence of metaGGA spin polarized calculations, it is available in the new qe release 7.3 ( the tag
has just been done in the repository).</div>
<div dir="auto">Could you try whether these changes fix your convergence issue?</div>
<div dir="auto">Thanks and best regards</div>
<div dir="auto">Pietro</div>
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<div class="gmail_quote">Il 25 dic 2023 2:52 PM, Jing Lian Ng <jinglian@utexas.edu> ha scritto:<br type="attribution">
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<div dir="ltr">Hello all,
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<div>I am performing spin polarized calculation with SCAN functional on nickel oxyhydroxide system (NiOOH) and ran into convergence issue in my SCF calculation. Dr <font face="arial, sans-serif">Yi-Min Ding reported a similar issue (<a href="https://lists.quantum-espresso.org/pipermail/users/2023-March/050277.html">https://lists.quantum-espresso.org/pipermail/users/2023-March/050277.html</a>)
and someone suggested that the issue <span style="color:rgb( 0 , 0 , 0 )">could be due to the pseudos have been generated with PBE and then used with the SCAN functional. I tested NCPP from PseudoDojo library and SG15 library, both resulted in convergence
issues when spin-polarized calculation is enabled. I have include the link for NCPP files from both libraries below, any advice would be appreciated.</span></font></div>
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<div><font color="#000000" face="arial, sans-serif">NCPP for Ni, O and H:</font></div>
<div><font color="#000000" face="arial, sans-serif">PseudoDojo: </font><a href="http://www.pseudo-dojo.org/">http://www.pseudo-dojo.org/</a></div>
<div>SG15: <a href="http://quantum-simulation.org/potentials/sg15_oncv/">http://quantum-simulation.org/potentials/sg15_oncv/</a></div>
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<div><font color="#000000" face="arial, sans-serif">Thank you,</font></div>
<div><font color="#000000" face="arial, sans-serif">Jing Lian Ng</font></div>
<div><font color="#000000" face="arial, sans-serif">2nd Year PhD Student at University of Texas</font></div>
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