[Wien] DyFe3

[sherif Yehia]

Dear  Professors  Gavin , Blaha   Dobysheva

Thank you all for  the kind advice and the clear  clarifications.
The wonderful cif2struct script gave two direction  and now I am sure about
the 166 R-3m space group.
As Prof. Blaha  advice I will start by   optimizing the DyFe3
and see how it work

  Thank you

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On Thu, Mar 28, 2019 at 11:24 PM sherif Yehia <sherifyehia2017 at gmail.com>
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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