<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"></head><body><div>Thanks i did it as per your instructions</div><div><br></div><div><br></div><div><br></div><div id="composer_signature"><div style="font-size:85%;color:#575757" dir="auto">Sent from my Samsung Galaxy smartphone.</div></div><div><br></div><div style="font-size:100%;color:#000000"><!-- originalMessage --><div>-------- Original message --------</div><div>From: Laurence Marks <L-marks@northwestern.edu> </div><div>Date: 4/1/19 1:22 PM (GMT+05:00) </div><div>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> </div><div>Subject: Re: [Wien] DyFe3 </div><div><br></div></div><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><a href="https://www.google.com/search?q=Ta2O5+CIF&oq=Ta2O5+CIF&aqs=chrome..69i57.5065j0j7&sourceid=chrome&ie=UTF-8">https://www.google.com/search?q=Ta2O5+CIF&oq=Ta2O5+CIF&aqs=chrome..69i57.5065j0j7&sourceid=chrome&ie=UTF-8</a> <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Apr 1, 2019 at 9:00 AM umbreenrasheed <<a href="mailto:umbreenrasheed@yahoo.com">umbreenrasheed@yahoo.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">
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<div>Hi,</div>
<div>Kindly send me cif file of Ta2O5</div>
<div>Regards</div>
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<div id="gmail-m_1892048718373330085composer_signature">
<div style="font-size:85%;color:rgb(87,87,87)" dir="auto">Sent from my Samsung Galaxy smartphone.</div>
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<div>-------- Original message --------</div>
<div>From: Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> </div>
<div>Date: 3/29/19 1:38 PM (GMT+05:00) </div>
<div>To: sherif Yehia <<a href="mailto:sherifyehia2017@gmail.com" target="_blank">sherifyehia2017@gmail.com</a>> </div>
<div>Subject: Re: [Wien] DyFe3 </div>
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Both cif files work properly with cif2struct.<br>
<br>
The "symmetrized" one has symmetry operations listed, so uses them and <br>
produces therefore the "conventional" hexagonal unit cell, which has 3 <br>
times as many atoms as the primitive R cell.<br>
<br>
When you take this struct file and run x sgroup, sgroup realizes this <br>
and produces a new one (case.struct_sgroup). When you accept this, you <br>
get the same case.struct as when using DyFe3.cif (which does not list <br>
symmetry operations and therefore cif2struct produces immediately the <br>
primitive R cell).<br>
<br>
Of course, the 2 structures differ slightly in lattice parameters and <br>
positional parameters. Which one are "better", I don't know. You should <br>
optimize them anyway.<br>
<br>
<br>
On 3/28/19 10:24 PM, sherif Yehia wrote:<br>
> Dear Users and experts<br>
> <br>
> I am interested in calculating magnetic properties for DyFe3 found <br>
> two sources for the DyFe3.cif<br>
> <br>
> 1- got DyFe3.cif file from<br>
> <br>
> <a href="http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244" target="_blank">http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244</a>
<br>
> (Attached)<br>
> <br>
> I used cif2sruct to get the strucutre file DyFe3.struct<br>
> <br>
> 2- another .cif file from<br>
> <br>
> DyFe3_mp-1101819_symmetrized.cif<br>
> <br>
> <a href="https://materialsproject.org/materials/mp-1101819/#" target="_blank">https://materialsproject.org/materials/mp-1101819/#</a> (Attached )<br>
> <br>
> I used cif2sruct to get the strucutre file<br>
> <br>
> DyFe3_mp-1101819_symmetrized.struct<br>
> <br>
> My question is why they are not the same<br>
> I hope you can point my mistake<br>
> <br>
> Thank you all for the help<br>
> <br>
> _______________________________________________<br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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