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<div class="moz-cite-prefix">On 2020-12-11 16:38, Ming Lei wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAJ+c8pwnwJdBDvs8iYZQY+cC2Sso2LPUGaoRJ0ZrRCmyakSfoA@mail.gmail.com">
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<div dir="ltr">Dear Lorenzo and Marcelo,
<div><br>
</div>
<div>Thank you for your reply. The Lowdin Charges I post was
calculated by setting </div>
<div><br>
</div>
<div> noncolin = .true.<br>
lspinorb = .true.<br>
</div>
<div> angle1(1)=0.0<br>
angle2(1)=0.0<br>
</div>
</div>
</blockquote>
<p>Yes, I had not thought about full-relativistic calculations. That
said, if you do not specify any starting_magnetization, the
polarization will be zero, I can tell you this without the need to
do any projection. On the other hand, if you set a
starting_magnetization, the pw.x code will write-out the
polarization itself:</p>
<p><br>
==============================================================================<br>
atom number 5 relative position : 0.0000 0.0000
0.0000<br>
charge : 5.377640<br>
magnetization : 0.000000 0.000000 -0.000000<br>
magnetization/charge: 0.000000 0.000000 -0.000000<br>
polar coord.: r, theta, phi [deg] : 0.000000 180.000000
360.000000<br>
==============================================================================<br>
</p>
<p>I don think projwfc gives you the polarization in output in this
case, but what's above may be enough for your need.</p>
<p><br>
</p>
<p>cheers<br>
</p>
<p><br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:CAJ+c8pwnwJdBDvs8iYZQY+cC2Sso2LPUGaoRJ0ZrRCmyakSfoA@mail.gmail.com">
<div dir="ltr">
<div><br>
</div>
<div>This is the case of nspin = 4 (<span
style="color:rgb(0,0,0);font-size:14px">nspin = 4 :
spin-polarized calculation, noncollinear </span><span
style="color:rgb(0,0,0);font-size:14px">(magnetization in
generic direction) </span><span
style="color:rgb(0,0,0);font-size:14px">DO NOT specify </span><a
href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#nspin"
style="font-size:14px" moz-do-not-send="true">nspin</a><span
style="color:rgb(0,0,0);font-size:14px"> in this case; </span><span
style="color:rgb(0,0,0);font-size:14px">specify </span><a
href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#noncolin"
style="font-size:14px" moz-do-not-send="true">noncolin</a><span
style="color:rgb(0,0,0);font-size:14px">=.TRUE. instead).
When </span>noncolin = .true., the Lowdin charges don't have
the information about atom magnetic moment.</div>
<div><span style="color:rgb(0,0,0);font-size:14px"><br>
</span></div>
<div><span style="color:rgb(0,0,0);font-size:14px">I tried </span>nspin
= 2 before, and I had spin-up and spin-down Lowdin charges
when nspin =2, but this is not a spin-polarized calculation.</div>
<div><br>
</div>
<div>So besides projwfc, is there any other way to obtain
information about the atomic magnetic moment? For example, in
the pp.x, plot_num = 13 is <span
style="color:rgb(0,0,0);font-size:14px">the noncollinear
magnetization. But after running pp.x, I don't know how to
get the </span>atomic magnetic moment. </div>
<div><br>
</div>
<div>Ming Lei</div>
<div>University of California, Riverside <br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Dec 11, 2020 at 3:33
AM Marcelo Albuquerque <<a
href="mailto:marcelofilho@id.uff.br" moz-do-not-send="true">marcelofilho@id.uff.br</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div dir="ltr">Dear Ming,</div>
<div dir="ltr"><br>
</div>
<div>I completely agree with Mr. Paullato, but, more
precisely, in the case of non-collinear calculations, you
have to specify nspin = 4, actually.</div>
<div>There are other options you have to deal with in other
to perform such a task. Please check the documentation
below, as well as the corresponding projwfc.x one:</div>
<div><br>
</div>
<div><a
href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm368"
target="_blank" moz-do-not-send="true">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm368</a><br>
</div>
<div><br>
</div>
<div>HIH.</div>
<div><br>
</div>
<div>Best of luck.</div>
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr"><i
style="text-align:center;color:rgb(0,0,0);font-family:monospace">
<div style="text-align:left"><i><font size="1"><br>
</font></i></div>
<div style="text-align:left"><i><font size="1">
Marcelo Albuquerque</font></i></div>
</i><i
style="text-align:center;color:rgb(0,0,0);font-family:monospace">
<div style="text-align:left"><i><font size="1">
Ph.D. Candidate</font></i></div>
</i><i
style="text-align:center;color:rgb(0,0,0);font-family:monospace">
<div style="text-align:left"><i><font size="1">
Physics Institute</font></i></div>
</i><i
style="color:rgb(0,0,0);font-family:monospace;font-size:x-small;text-align:center">
<div style="text-align:left"><i>Universidade
Federal Fluminense (UFF)</i></div>
</i>
<div>
<div>
<div style="text-align:left"><font size="1"
face="monospace" color="#000000"><i
style="background-color:rgb(255,255,255)">
Niterói/RJ - Brazil</i></font></div>
</div>
</div>
</div>
</div>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Dec 11, 2020 at
8:00 AM Lorenzo Paulatto wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex"><br>
Dear Ming,<br>
<br>
the projwfc will compute spin-up and spin-down Lowdin
charges, but only <br>
if you did include spin in your pw calculation, by
setting nspin=2.<br>
<br>
kind reagrds<br>
<br>
<br>
On 2020-12-11 06:34, Ming Lei wrote:<br>
> Dear Users,<br>
><br>
> After running projwfc.x, at the end of the output
file, it shows<br>
><br>
> Lowdin Charges:<br>
><br>
> ? ? ?Atom # ? 1: total charge = ?13.5212, s, p, d,
f = 2.6218 ?5.9990 <br>
> ?4.9003<br>
> ? ? ?Atom # ? 2: total charge = ?13.5212, s, p, d,
f = 2.6218 ?5.9990 <br>
> ?4.9003<br>
> ? ? ?Atom # ? 3: total charge = ? 7.0913, s, p, d,
f = 1.9097 ?5.1816 <br>
> ?0.0000<br>
> ? ? ?Atom # ? 4: total charge = ? 7.0913, s, p, d,
f = 1.9097 ?5.1816 <br>
> ?0.0000<br>
> ? ? ?Atom # ? 5: total charge = ? 7.0913, s, p, d,
f = 1.9097 ?5.1816 <br>
> ?0.0000<br>
> ? ? ?Atom # ? 6: total charge = ? 7.0913, s, p, d,
f = 1.9097 ?5.1816 <br>
> ?0.0000<br>
> ? ? ?Atom # ? 7: total charge = ? 7.0913, s, p, d,
f = 1.9097 ?5.1816 <br>
> ?0.0000<br>
> ? ? ?Atom # ? 8: total charge = ? 7.0913, s, p, d,
f = 1.9097 ?5.1816 <br>
> ?0.0000<br>
> ? ? ?Spilling Parameter: ? 0.0059<br>
><br>
> There is no information about the?magnetic moment
of each atom.? So <br>
> how to?calculate atomic magnetic moment in the
non-collinear <br>
> spin-orbit calculations?<br>
><br>
> Any suggestion will?be appreciated. Thank you.<br>
><br>
> Ming Lei<br>
> University of California, Riverside<br>
><br>
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