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I am looking for a software/website that can visualize atomic structure of my quantum espresso input/output files with magnetic moments. Any help will be highly appreciated.

Thanks in advance!

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1 Answer 1

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I want to add a temporary solution using VESTA. It involves the following steps:

  1. I import my quantum espresso input file using xcrysden, then I export it as a *.xsf file.

  2. I use vesta to read the *.xsf file and then save it as a *.cif file. This is because I knew that vesta can plot *.mcif file which has magnetic information in it.

  3. I observe a sample *.mcif file (say this), and notice that It ends with something like:

    loop_ _atom_site_moment.label _atom_site_moment.crystalaxis_x _atom_site_moment.crystalaxis_y _atom_site_moment.crystalaxis_z _atom_site_moment.symmform _atom_site_moment.magnitude Fe 2.220517 0.000031 0.00000 mx,my,mz
    . . .

    I make these modifications in my cif file and change the extension.

  4. Open my mcif file using VESTA.

It is a bit cumbersome but does the job.

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