<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Hi <br>
</p>
<p> from the results of your calculation you have fractional
occupations. Does the literature report this material as
insulator or as metal ? <br>
</p>
<p> It might be that this fractional occupations are caused by the
wrong dispersion of the some atomic states. This a very well known
problem of LDA or PBE with localized d or f atomic states. One way
to correct this behavior is using LDA+U approach. <br>
</p>
<p>I hope this helps <br>
</p>
<p>regards <br>
</p>
<p>Pietro <br>
</p>
<div class="moz-cite-prefix">On 31/08/20 09:46, tanmay chaki wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CABF7XseOERLm4PP3dQ2Mk1KGALCSqAjBWiBL3F408uc4iOjDjQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div>Dear sir,</div>
<div>As your suggestions I have changed the required things. But
I got total magnetization zero. but this compound has a
magnetic moment which is reported in the journal. I have
attached the input and output file. please help me to do
correct calculations.</div>
<div>Thanking you.</div>
<div><br>
</div>
<div>Tanmay Chaki</div>
<div>Research Scholar</div>
<div>N.B.U<br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Aug 28, 2020 at 11:16
PM tanmay chaki <<a href="mailto:tanmaychaki@gmail.com"
moz-do-not-send="true">tanmaychaki@gmail.com</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="auto">Thanks for your suggestions</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 28 Aug, 2020,
10:43 pm Yuvam Bhateja, <<a
href="mailto:yuvamb16@gmail.com" target="_blank"
moz-do-not-send="true">yuvamb16@gmail.com</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="auto">Hey,
<div dir="auto"><br>
</div>
<div dir="auto">As per my knowledge, there's no specific
pseudopotential for spin calculation.</div>
<div dir="auto"><br>
</div>
<div dir="auto">You need to use commands like nspin and
starting_magnetization in order to start your spin
calculation.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Your choice of XC Functional can affect
the results in your spin calculation.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Let me know if it helps.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Regards</div>
<div dir="auto">Yuvam Bhateja</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 28 Aug 2020,
10:38 pm tanmay chaki, <<a
href="mailto:tanmaychaki@gmail.com" rel="noreferrer"
target="_blank" moz-do-not-send="true">tanmaychaki@gmail.com</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="auto">Hello QE users,
<div dir="auto">Is there any specific Pseudo
potential for spin polarized calculation? </div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer noreferrer noreferrer"
target="_blank" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
<a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer noreferrer noreferrer"
target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
rel="noreferrer" target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
<a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</blockquote>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>