<div dir="ltr"><div dir="auto">Dr. Pietro,<div dir="auto"><br></div><div>Sorry for putting another question in a thread.<br></div><div dir="auto">When you said fractional occupation, from where are you reading the data?</div><div dir="auto"><br></div><div>Are you saying on the basis of data written below <br></div><div>"k = 0.0000 0.0000-1.0000 ( 4508 PWs) bands (ev):"</div><div>or the "Occupation numbers."</div><div><br></div><div>I apologize in advance if it is a stupid question, I am very new in DFT.</div><div><br></div><div>Regards</div><div>Yuvam Bhateja<br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 31 Aug 2020, 1:47 pm Pietro Delugas, <<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</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>
<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>On 31/08/20 09:46, tanmay chaki wrote:<br>
</div>
<blockquote type="cite">
<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" rel="noreferrer" target="_blank">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" rel="noreferrer" target="_blank">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 noreferrer" target="_blank">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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