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<div class="moz-cite-prefix">P.S.</div>
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<div class="moz-cite-prefix">Andrea dal Corso just made me notice
that to study the magnetism you need an Nd pseudo with 4F in
valence. <br>
</div>
<div class="moz-cite-prefix">Which was actually, maybe your first
question.</div>
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<div class="moz-cite-prefix">at the link below you may dowload
the one from the pseudolibrary. <br>
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<div class="moz-cite-prefix"> </div>
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<div class="moz-cite-prefix"><a class="moz-txt-link-freetext" href="https://filesender.garr.it/?s=download&token=a22f441c-9e68-4bba-8bf8-a5c8c8cf9efe">https://filesender.garr.it/?s=download&token=a22f441c-9e68-4bba-8bf8-a5c8c8cf9efe</a><br>
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<div class="moz-cite-prefix">regards Pietro <br>
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<div class="moz-cite-prefix">On 8/31/20 10:17 AM, Pietro Delugas
wrote:<br>
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<blockquote type="cite"
cite="mid:7d61e04f-7e91-33e6-8875-45fc5eaef19b@sissa.it">
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<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">
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<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>
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<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>
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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>
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