Re: [Wien] DyFe3

2019-04-01 Thread Laurence Marks 
https://www.google.com/search?q=Ta2O5+CIF=Ta2O5+CIF=chrome..69i57.5065j0j7=chrome=UTF-8


On Mon, Apr 1, 2019 at 9:00 AM umbreenrasheed 
wrote:

> Hi,
> Kindly send me cif file of Ta2O5
> Regards
>
>
>
> Sent from my Samsung Galaxy smartphone.
>
>  Original message 
> From: Peter Blaha 
> Date: 3/29/19 1:38 PM (GMT+05:00)
> To: sherif Yehia 
> 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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> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
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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.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] DyFe3

2019-04-01 Thread umbreenrasheed 
Hi,Kindly send me cif file of Ta2O5Regards


Sent from my Samsung Galaxy smartphone.
 Original message From: Peter Blaha 
 Date: 3/29/19  1:38 PM  (GMT+05:00) To: sherif 
Yehia  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
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] DyFe3

2019-03-29 Thread 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


Virus-free.
www.avg.com

<#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

On Thu, Mar 28, 2019 at 11:24 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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Re: [Wien] DyFe3

2019-03-29 Thread Lyudmila Dobysheva 

29.03.2019 1:24, sherif Yehia write:
    I am interested in calculating magnetic properties for DyFe3 found 
two sources for the DyFe3.cif

1- got DyFe3.cif file ...  DyFe3.struct
2- another .cif file ...  DyFe3_mp-1101819_symmetrized.struct
   My  question is  why they are not the same


I look at the output of nn, at first (very quick) glance the structure 
is the same except slightly changed distances.


I'd compare output of nn with attention, different Fe positions may be 
data from experiments, differing within experimental errors. So, if a 
few coordination spheres differ only slightly in distances, the struct 
files are equivalent.


There are two programs hex2rhomb and rhomb2hex in WIEN2k, which can also 
help in comparing the coordinates.


Best wishes
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
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Re: [Wien] DyFe3

2019-03-29 Thread Peter Blaha 

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
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] DyFe3

2019-03-28 Thread Gavin Abo 
Care must be taken with R spacegroups since WIEN2k needs mixed lattice 
parameters and atomic positions for them (hexagonal/rhombohedral) [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05554.html 
].


The cif files are not always specified with values having enough 
precision.  WIEN2k needs values specified to meet its full precision (it 
can be particularly important with R or H lattices when there are 
positions having values like 1/3 and 2/3) [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10198.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07109.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14955.html 
].


The cif2struct is not able to handle the format of some cif files [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07062.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10478.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10836.html 
].  So, it could be said that cif2struct works well most of the time, 
but I wouldn't fully trust it in all cases.  In other words, I recommend 
checking the conversion by hand or with the help of another tool like 
SETSTRU [http://www.cryst.ehu.es/cryst/setstru.html].


The difference looks like it might come from one of the Fe atomic 
positions. DyFe3.struct seems to be the better one to use as it has the 
R lattice with 166 R-3m spacegroup.


DyFe3.cif atomic positions:

Dy1 0 0 0.1414
Dy2  0 0 0
Fe1 0.5002 0.4998 0.0829
Fe2  0 0 0.3336
Fe3 0 0 0.5

DyFe3_mp-1101819_symmetrized.cif atomic positions:

Dy1  0  0  0.141689
Dy2  0  0  0
Fe1 0.001445  0.500723  0.081292
Fe2  0  0 0.667138
Fe3  0 0 0.5

DyFe3.struct lattice, space group, and atomic positions:

R   LATTICE, 166 R-3m

Dy1 0.1414 0.1414 0.1414
Dy2 0 0 0
Fe1 0.0825 0.5831 0.5831
Fe2 0.3336 0.3336 0.3336
Fe3 0.5 0.5 0.5

DyFe3_mp-1101819_symmetrized.struct lattice and atomic positions:

H   LATTICE

Dy1 0 0 0.141689
Dy2 0 0 0
Fe1 0.001445 0.500723 0.081292
Fe2 0 0 0.667138
Fe3 0 0 0.5

On 3/28/2019 3:24 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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