<div dir="ltr"><div>Good evening sir,</div><div><br></div><div>I was actually trying to do a relax calculation with PAW pseudopotential and revPBE XC functional. I observed that the no of kohn sham states are more than no of electrons. When I tried setting nbnd=308 it gave error about not able to set the Fermi level. <br></div><div>And I used nspin = 4 and in the output, it says "Noncolinear calculation without spin orbit"</div><div><br></div><div>Can you please explain if I am doing something wrong here?</div><div><br></div><div>I will be highly obliged.</div><div><br></div><div>Regards</div><div>Yuvam Bhateja<br></div><div><br></div><div><div><img src="cid:ii_keiv5ydg0" alt="Screenshot (141).png" width="506" height="285"><br><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 31, 2020 at 5:44 PM Yuvam Bhateja <<a href="mailto:yuvamb16@gmail.com">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">Thanks for the clarification sir,<div dir="auto"><br></div><div dir="auto">I feel so relieved now.</div><div dir="auto"><br></div><div dir="auto">I'll try to learn more about how DFT actually works.</div><div dir="auto"><br></div><div dir="auto">Thank you for the help.</div><div dir="auto"><br></div><div dir="auto">Regards</div><div dir="auto">Yuvam Bhateja</div><div dir="auto"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 31 Aug 2020, 5:42 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>
The shape of the DOS does not depend on the value of the Fermi level
you give in input, so the DOS should be right. <br>
<p>dont get too fixated with definitions, for insulators text books
indicate the (intrinsic ) Fermi Level in the middle of the
HOMO-LUMO gap. <br>
</p>
<p>For the program the fermi level is just any value in the range
between the HOMO and the LUMO, so it is ok to use any value in
this range. <br>
</p>
<p><br>
</p>
<div>On 31/08/20 13:53, Yuvam Bhateja wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">Thank you sir, I got your point now.
<div dir="auto"><br>
</div>
<div dir="auto">But when I used to do DOS of my system, I used
to get Fermi energy at the edge of HUMO and sometimes inside
the band (non zero). But since band gap was coming very big, I
assumed that it is acting as an insulator.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Does that means my DOS is wrong?</div>
<div dir="auto">In most of the publication either there is no
mention of Fermi energy or the same result i.e., at the edge
of HUMO.</div>
<div dir="auto"><br>
</div>
<div dir="auto">I employed DFT+U too but there was no fractional
occupation in it.</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 Mon, 31 Aug 2020, 5:17 pm
Pietro Delugas, <<a href="mailto:pdelugas@sissa.it" rel="noreferrer" 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>look at line 1064, there is an occupation = 0.5 which
means the that state is very close to the Fermi energy. <br>
</p>
<p>if all occupations are either 1 or 0, then yes it is an
insulator. Inspecting the scf output is not the most
clever way to check though. What one should do is to
compute the density of states around the Fermy energy if
it is vanishing it is an insulator, if it is different
than 0 is a metal. <br>
</p>
<p><br>
</p>
<div>On 31/08/20 13:37, Yuvam Bhateja wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">Thank you sir for this valuable
information.
<div dir="auto"><br>
</div>
<div dir="auto">But as you mentioned fractional, but all
I can see is 1.0000 and 0.0000.</div>
<div dir="auto"><br>
</div>
<div dir="auto">And the occurrence of 1.000 and 0.000
means it is an insulator? Because In my scf
calculation, I observed the same and it is shown to be
a AFM insulator - Cr2O3.</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 Mon, 31 Aug 2020,
4:50 pm Pietro Delugas, <<a href="mailto:pdelugas@sissa.it" rel="noreferrer noreferrer" 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>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>On 31/08/20 11:57, Yuvam Bhateja wrote:<br>
</div>
<blockquote type="cite">
<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" rel="noreferrer noreferrer noreferrer" 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 noreferrer
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">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 noreferrer
noreferrer 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
noreferrer 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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