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/[email protected]/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/[email protected]/msg10198.html
,
https://www.mail-archive.com/[email protected]/msg07109.html
,
https://www.mail-archive.com/[email protected]/msg14955.html
].
The cif2struct is not able to handle the format of some cif files [
https://www.mail-archive.com/[email protected]/msg07062.html
,
https://www.mail-archive.com/[email protected]/msg10478.html
,
https://www.mail-archive.com/[email protected]/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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