<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"></head><body><div>Hi,</div><div>Kindly send me cif file of Ta2O5</div><div>Regards</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: Peter Blaha <pblaha@theochem.tuwien.ac.at> </div><div>Date: 3/29/19 1:38 PM (GMT+05:00) </div><div>To: sherif Yehia <sherifyehia2017@gmail.com> </div><div>Subject: Re: [Wien] DyFe3 </div><div><br></div></div>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>> http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244 <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>> https://materialsproject.org/materials/mp-1101819/# (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>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br>> <br><br>-- <br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>Email: blaha@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at<br>WWW: http://www.imc.tuwien.ac.at/TC_Blaha<br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br></body></html>