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Hello <br>
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<br>
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The local magnetic moments are used in the program for the implementation of the magnetic constraints. So they are defined to avoid overlaps and maximize coverage. Their usage for the constraints needs some caution. Still, it's quicker than other methods and
easier to implement. <br>
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For what concerns the information, I agree that it is mostly qualitative. I think it may be helpful for quick inspection and recognition of the ground state magnetic pattern you have obtained. More rigorous evaluation of local magnetic moments, which are unfeasible
during the SCF calculation, can be done during post-processing.</div>
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Pietro<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Mpayami via users <users@lists.quantum-espresso.org><br>
<b>Inviato:</b> venerd́ 7 luglio 2023 01:45<br>
<b>A:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Oggetto:</b> Re: [QE-users] Question on local atomic charge</font>
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<div class="x_iw_mail" dir="auto" style="font-size:13px">
<div>With a small modification in the formula, I got better results that was consistent with what I was looking for.</div>
<div>However, I am now convinced that the information in its present form is quite useful.</div>
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<div>Mahmoud<br>
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----- Original Message -----</div>
<hr width="100%" size="1" style="width:100%; padding:0; margin:10px 0; color:#888888; background-color:#888888; border-color:#DDDDDD">
From: Mpayami (<a href="mailto:mpayami@aeoi.org.ir" style="font-family:Helvetica,sans-serif; font-size:12px; font-weight:300; line-height:150%; color:rgb(0,136,204); text-decoration:none">mpayami@aeoi.org.ir</a>)<br>
Date: 14/04/1402 06:27<br>
To: Mpayami (<a href="mailto:mpayami@aeoi.org.ir" style="font-family:Helvetica,sans-serif; font-size:12px; font-weight:300; line-height:150%; color:rgb(0,136,204); text-decoration:none">mpayami@aeoi.org.ir</a>), Quantum ESPRESSO users Forum (<a href="mailto:users@lists.quantum-espresso.org" style="font-family:Helvetica,sans-serif; font-size:12px; font-weight:300; line-height:150%; color:rgb(0,136,204); text-decoration:none">users@lists.quantum-espresso.org</a>)<br>
Subject: <span style="font-family:Helvetica,sans-serif; font-size:12px; font-weight:300; line-height:150%; color:#333; text-decoration:none; font-weight:bold">
Re: [QE-users] Question on local atomic charge</span></div>
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<div class="x_iw_mail" dir="auto" style="font-size:13px">
<div>In the routine "make_makepointlists.f90" it is explained how "r_m" (i.e. R0 in my post) is determined automatically.</div>
<div>Is it possible to change it to say vd_Waals radius for an atom?</div>
<div><br>
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<div>Bests,</div>
<div>Mahmoud</div>
<div>------------------------------------<br>
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----- Original Message -----</div>
<hr width="100%" size="1" style="width:100%; padding:0; margin:10px 0; color:#888888; background-color:#888888; border-color:#DDDDDD">
From: Mpayami via users (<a href="mailto:users@lists.quantum-espresso.org" style="font-family:Helvetica,sans-serif; font-size:12px; font-weight:300; line-height:150%; color:rgb(0,136,204); text-decoration:none">users@lists.quantum-espresso.org</a>)<br>
Date: 13/04/1402 22:22<br>
To: Quantum ESPRESSO users Forum (<a href="mailto:users@lists.quantum-espresso.org" style="font-family:Helvetica,sans-serif; font-size:12px; font-weight:300; line-height:150%; color:rgb(0,136,204); text-decoration:none">users@lists.quantum-espresso.org</a>)<br>
Subject: <span style="font-family:Helvetica,sans-serif; font-size:12px; font-weight:300; line-height:150%; color:#333; text-decoration:none; font-weight:bold">
[QE-users] Question on local atomic charge</span></div>
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<div class="x_iw_mail" dir="auto" style="font-size:13px">
<div>Hi All.</div>
<div><br>
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<div>I noticed that the calculated electronic charges on atoms which is done by CALLing "get_locals.f90" in "report_mag.f90" in an SCF cycle are somewhat different from</div>
<div>the values obtained when running "projwfc".</div>
<div>The origin of this difference maybe in taking (?) different "atomic radius", R0, in the two methods over which the charge integration is done; or</div>
<div>using low-density k-mesh and lower values of "nbnd" in SCF calculation.</div>
<div>If the latter is true, then how can one benefit the information provided by "report_mag.f90" ?</div>
<div>Any comments is highly appreciated.</div>
<div><br>
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<div>Best regards,</div>
<div><br>
</div>
<div class="">
<div>Mahmoud Payami</div>
<div>NSTRI, AEOI,Tehran, Iran</div>
<div>Email: <a href="mailto:mpayami@aeoi.org.ir">mpayami@aeoi.org.ir</a></div>
<div>Phone: +98(0)2182066504</div>
<div>------------------------------------</div>
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