[Wien] DyFe3

[umbreenrasheed]

Thanks i did it as per your instructions


Sent from my Samsung Galaxy smartphone.
-------- Original message --------From: Laurence Marks <L-marks at northwestern.edu> Date: 4/1/19  1:22 PM  (GMT+05:00) To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] DyFe3 
https://www.google.com/search?q=Ta2O5+CIF&oq=Ta2O5+CIF&aqs=chrome..69i57.5065j0j7&sourceid=chrome&ie=UTF-8  

On Mon, Apr 1, 2019 at 9:00 AM umbreenrasheed <umbreenrasheed at yahoo.com> wrote:





Hi,
Kindly send me cif file of Ta2O5
Regards










Sent from my Samsung Galaxy smartphone.





-------- Original message --------
From: Peter Blaha <pblaha at theochem.tuwien.ac.at> 
Date: 3/29/19 1:38 PM (GMT+05:00) 
To: sherif Yehia <sherifyehia2017 at gmail.com> 
Subject: Re: [Wien] DyFe3 




Both cif files work properly with cif2struct.



The "symmetrized" one has symmetry operations listed, so uses them and 

produces therefore the "conventional" hexagonal unit cell, which has 3 

times as many atoms as the primitive R cell.



When you take this struct file and run   x sgroup, sgroup realizes this 

and produces a new one (case.struct_sgroup). When you accept this, you 

get the same case.struct as when using DyFe3.cif (which does not list 

symmetry operations and therefore cif2struct produces immediately the 

primitive R cell).



Of course, the 2 structures differ slightly in lattice parameters and 

positional parameters. Which one are "better", I don't know. You should 

optimize  them anyway.





On 3/28/19 10:24 PM, sherif Yehia wrote:

> Dear  Users and experts

> 

>     I am interested in calculating magnetic properties for DyFe3 found 

> two sources for the DyFe3.cif

> 

>    1- got DyFe3.cif file from

> 

> http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244   


> (Attached)

> 

>      I used cif2sruct to  get the strucutre file      DyFe3.struct

> 

>     2- another .cif file from

> 

>      DyFe3_mp-1101819_symmetrized.cif

> 

> https://materialsproject.org/materials/mp-1101819/#  (Attached )

> 

>      I used cif2sruct to  get the strucutre file

> 

>      DyFe3_mp-1101819_symmetrized.struct

> 

>    My  question is  why they are not the same

>     I hope you can point my mistake

> 

>     Thank you all for the help

> 

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-- 



                                       P.Blaha

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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna

Phone: +43-1-58801-165300             FAX: +43-1-58801-165982

Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at

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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, www.cfw.org/100-percentCo-Editor, Acta Cryst A
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