Reading lattice constants and Wyckoff positions from a file

[Surender Kumar]

Dear VESTA Users,

I want to know if VESTA can read the lattice constants and Wyckoff positions from a file. Actually I have a  triclinic system with large no (~100) of atoms. Of course one can try to add all the atoms manually but this process is both time consuming and more error prone then simply copying the data first into a file and then let the VEST read this file. Any help would be highly appreciated.

Thanks,
Surender
IIT Bombay, India

[Marco Polo jiménez]

Dear Surender

 

VESTA can open files as .cif, that kind of files contain the Wickoff position. Have you tried if it is useful for your porpoise?

Regards

Marco Polo 

[Surender Kumar]

Dear Marco Polo

I know that VESTA can be used to read and visualize structures written in CIF format. But unfortunately I don't have the CIF file. Really speaking, I am following a research paper where these Wyckoff positions are given and I want to generate a Quantum Espresso input file. I even try to create a .VESTA file for it, but soon realise that the .VESTA file is a bit complicated (may be because I don't know the exact format). Thanks for the help. Anyone with any other idea.

Regards,
Surender

[Philip Howie]

Dear Surender,

.cif files contain the atom positions in the format:

Label Symbol Multiplicity Wyckoff x y z B Occupancy Attached_Hydrogens

As an example,

Al1 Al0+ 2 a 0 0 0 . 1. 0

Ta1 Ta0+ 4 f 0.399 0.399 0 . 1. 0

Ta2 Ta0+ 8 i 0.465 0.134 0 . 1. 0

Al2 Al0+ 8 i 0.747 0.061 0 . 1. 0

Ta3 Ta0+ 8 j 0.18 0.18 0.252 . 1. 0

The other parameters and header information in the .cif file is similarly human-readable.  I suggest you find a .cif file to use as a template and generate lines like the above for each of the atoms you need.

Best,

Phil

[Surender Kumar]

Thank you very much Philip for this nice suggestion.

Regards,

Surender