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<p>Please note that this procedure is limited and gives only some
estimate of U (usually a fairly large one).</p>
<p>NiO: No, you don't need a shift. This shift is for surfaces or
when generating heterostructures.</p>
<p>Fe3Al: Why do you have 12 atoms ? Is this not an FCC structure
and one f.u. is enough. There is no need to run Fe3Al in a P
lattice which is 4 times as large.</p>
<p>However, you can use supercell to generate from the FCC lattice a
primitive cubic one (P) and a 1x1x1 supercell. This would contain
12 atoms and is probably big enough.</p>
<p>Best regards</p>
<p>Peter Blaha<br>
</p>
<p><br>
</p>
<p><span style="font-size:12.0pt;font-family:"Times New
Roman","serif";
mso-fareast-font-family:宋体;mso-font-kerning:0pt" lang="EN-US">Dear
WIEN2k experts and users,<o:p></o:p></span></p>
<blockquote type="cite"
cite="mid:tencent_814C2CDAEB9F4E26CE1FC242BD56FDF1D306@qq.com">
<p class="MsoNormal"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">I
am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am
learning to
calculate the effective U following the note “Calculating the
effective U in
APW methods. NiO” by Georg K.H. Madsen and Pavel Novak. I have
two problems
about this topic. <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">One
is about generating a supercell. I generated the NiO.struct as
the following:
first get the NiO.cif from the external database, then by
cif2struct to
generate NiO.struct. During the supercell procedure, I set the
numbers of xyz
direction are all 2, but I am not sure how to set the optional
shift (I think
in this case I should set the optional shift are all 0?).<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">The
other problem is if a supercell is required when we calculate
the effective U.
I am considering the material of Fe3Al, in which exist 12 Fe
atoms. In this
case, do I have to generate a supercell of Fe3Al to calculate
the effective U
of Fe? Or could I set one of Fe atoms as an impurity.</span><span
style="font-family: "Times New Roman", serif;
font-size: 12pt;"> </span></p>
<pre><span style="font-family:"Times New Roman","serif"" lang="EN-US">Thank you for your reply in advance.<o:p></o:p></span></pre>
<p class="MsoNormal"><span
style="font-size:12.0pt;font-family:"Times New
Roman","serif"" lang="EN-US">Best
regards,<o:p></o:p></span></p>
<span style="font-size:12.0pt;font-family:"Times New
Roman","serif";
mso-fareast-font-family:宋体;mso-fareast-theme-font:minor-fareast;mso-ansi-language:
EN-US;mso-fareast-language:ZH-CN;mso-bidi-language:AR-SA"
lang="EN-US">Yu<br>
</span><br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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