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<p>Yes Occupation Numbers. For each k-point are first printed all
the computed eigenvalues and then occupation for each KS state. <br>
</p>
<p> <br>
</p>
<div class="moz-cite-prefix">On 31/08/20 11:57, Yuvam Bhateja wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CADw1VdzRBXNKGDM6DDKBeiWJEc+gXuU2Bb-_vG+GMs4fL_234Q@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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" moz-do-not-send="true">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" 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"
rel="noreferrer" 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 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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