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Dear Valentina,
<div class="">The CIF parser that I use in seekpath is the one provided by ASE, that however sometimes fails with some CIF files.</div>
<div class="">I am planning of including a more complete one - in the meantime, could you send me (in private) a CIF file that does not work, so I can check what the problem is?</div>
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<div class="">Thanks in advance,</div>
<div class="">Giovanni Pizzi</div>
<div class=""><br class="">
<div class="">
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<br class="">
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<blockquote type="cite" class="">
<div class="">On 8 Nov 2017, at 21:10, Valentina Shvets <<a href="mailto:valentinashvets58@gmail.com" class="">valentinashvets58@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><span lang="EN-US" style="font-size:14pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial" class="">The
resource </span><span style="font-size:14pt;font-family:"Times New Roman",serif" class=""><a href="http://materialscloud.org/tools/seekpath/input_structure" target="_blank" class=""><span lang="EN-US" class="">http://materialscloud.org/tools/seekpath/input_structure</span></a></span><span lang="EN-US" style="font-size:14pt;font-family:"Times New Roman",serif" class="">
is </span><span lang="EN-US" style="font-size:8.5pt;font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial" class="">excellent</span><span lang="EN-US" style="font-size:14pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial" class="">,
however, it does not read the files with the extension, *.</span><span style="font-size:14pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial" class="">с</span><span lang="EN-US" style="font-size:14pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial" class="">if,
which I take from the resource COD (</span><span style="font-size:14pt;font-family:"Times New Roman",serif" class=""><a href="http://www.crystallography.net/" target="_blank" class=""><span lang="EN-US" class="">www.crystallography.net</span></a></span><span lang="EN-US" style="font-size:14pt;font-family:"Times New Roman",serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial" class="">).
Could you kindly inform which information and in what format should be entered in the resource you created to calculate the k-points data required for Quantum ESPRESSO pw.x input.</span><span lang="EN-US" style="font-size:14pt;font-family:"Times New Roman",serif" class=""><span class=""></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">
<span lang="EN-US" style="font-size:14pt;font-family:"Times New Roman",serif" class="">With kind regard,<span class=""></span></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">
<span lang="EN-US" style="font-size:14pt;font-family:"Times New Roman",serif" class="">V. Shvets<span class=""></span></span></p>
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<div class="gmail_extra"><br class="">
<div class="gmail_quote">On Mon, Oct 23, 2017 at 7:22 PM, Saif Ullah <span dir="ltr" class="">
<<a href="mailto:kiterunner7@gmail.com" target="_blank" class="">kiterunner7@gmail.com</a>></span> wrote:<br class="">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr" class=""><span style="font-size:12.8px" class="">How to decide that? For inverse spinel (CuFe2O4) with FCC structure (56 atoms), what is the minimum number of K point (approx) required?</span><br class="">
<div class=""><span style="font-size:12.8px" class=""><br class="">
</span></div>
<div class=""><span style="font-size:12.8px" class="">There is no such thing like minimum or maximum. You need to look at your bands. If it is smooth, then the number is fine. To be on a safer side, I would recommend 50 along each of the high symmetry points.
If your cell is too small, then you need to increase and vice versa.</span></div>
<div class=""><span style="font-size:12.8px" class=""><br class="">
</span></div>
<div class=""><span style="font-size:12.8px" class="">Regards</span></div>
<div class=""><span style="font-size:12.8px" class="">Saif</span></div>
<div class=""><span style="font-size:12.8px" class="">Department of Physics, UFJF, Brazil</span></div>
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<div class="gmail_extra"><br class="">
<div class="gmail_quote">On Mon, Oct 23, 2017 at 2:55 PM, Madhurya Chandel <span dir="ltr" class="">
<<a href="mailto:madhurya.svnit@gmail.com" target="_blank" class="">madhurya.svnit@gmail.com</a>></span> wrote:<br class="">
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<div class="">
<div class="">Thank you for your kind reply. <br class="">
<br class="">
The number of points is free, but you have to take it large enough that the bands look smooth and not jagged.<br class="">
</div>
<br class="">
How to decide that? For inverse spinel (CuFe2O4) with FCC structure (56 atoms), what is the minimium number of K point (approx) required?<br class="">
<br class="">
Also, the continuity analysis done by bands.x<br class="">
</div>
what is the continuity analysis?<br class="">
<br class="">
</div>
<br class="">
You just need to go through the high symmetry points. The link may be useful: <a href="http://web.mit.edu/xcrysden_v1.5.60/www/XCRYSDEN/doc/kpath.html" target="_blank" class="">
http://web.mit.edu/xcrysden_v1<wbr class="">.5.60/www/XCRYSDEN/doc/kpath.h<wbr class="">tml</a>)<br class="">
Thank you for your help but I already referred this <br class="">
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With regards<br class="">
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Madhurya <br class="">
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<div class="gmail_quote">On Mon, Oct 23, 2017 at 6:09 PM, Lorenzo Paulatto <span dir="ltr" class="">
<<a href="mailto:paulatz@gmail.com" target="_blank" class="">paulatz@gmail.com</a>></span> wrote:<br class="">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF" class=""><span class="">On 21/10/17 12:59, Madhurya Chandel wrote:<br class="">
<blockquote type="cite" class="">
<div dir="ltr" class="">
<div class="">
<div class="">
<div class="">Respected QE Users<br class="">
<br class="">
</div>
1)I have a doubt that how to choose the number of K point for band structure calculation using Xcysden K path selection?<br class="">
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</blockquote>
<br class="">
</span>
<p class="">Hello,</p>
<p class="">I also recommend trying the seekpath online tool <a class="m_2008656135918740683m_2980855189000185005m_286222230229357078moz-txt-link-rfc2396E" href="http://materialscloud.org/tools/seekpath/input_structure/" target="_blank">
<http://materialscloud.org/too<wbr class="">ls/seekpath/input_structure/></a>, it is a bit easier than xcrysden to use for this task, as it also suggests a possible choice of path. The number of points is free, but you have to take it large enough that the
bands look smooth and not jagged. Also the continuity analysis done by bands.x may not work if too few points are present. Note that if you use the tpiba_b or crystal_b format for the points, you only need to specify the path high-symmetry turning points,
and the number of k-points in between (check the manual)<br class="">
</p>
<span class="">
<blockquote type="cite" class="">
<div dir="ltr" class="">
<div class="">2) while doing the band structure calculation how to chose Fermi energy (= eV), deltaE and reference energy? Do these values affect the band structure plot?<br class="">
</div>
</div>
</blockquote>
<br class="">
</span>They do not, it is just a rigid shift. It is customary to shift the bands so that the Fermi energy is at zero. Of course, if your material is an insulator there is not Fermi energy, if you have empty bands you can take it in the middle of the gap (average
of highest occupied and lowest unoccupied energy levels). All these values are printed at the end of any SCF and NSCF (not BANDS) calculation, check the output file.<br class="">
<br class="">
hope this helps<span class=""><br class="">
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<blockquote type="cite" class="">
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</div>
Thanking you<br class="">
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</div>
<div class="">With regards<br class="">
</div>
<div class="">
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<pre class="m_2008656135918740683m_2980855189000185005m_286222230229357078moz-signature" cols="72">--
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